Methyl 4-nitrobenzoate

4-Methoxycarbonylnitrobenzene
4-Nitrobenzoic acid methyl ester
Benzoic acid, 4-nitro-, methyl ester
Benzoic acid, p-nitro-, methyl ester
Methyl p-nitrobenzoate
p-Carbomethoxynitrobenzene
p-Nitrobenzoic acid methyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	YOJAHJGBFDPSDI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
IUPAC name chemrof:IUPAC_name	Methyl 4-nitrobenzoate
Molecular formula chemrof:molecular_formula	C8H7NO4
Molecular mass chemrof:molecular_mass	181.147
Monoisotopic mass chemrof:monoisotopic_mass	181.037508
SMILES string chemrof:smiles_string	COC(=O)c1ccc([N+](=O)[O-])cc1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=619-50-1	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.009.637	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID3022085	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4137	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3560114	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NMN8CTH864	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.038G	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/12083	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27284957	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
2b7ab0fd-4404-4339-8937-5c5f80f5bf12	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
9465352d-b8d2-4992-a481-8ebc3dedbade	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
15b87b48-387d-4365-9cc2-26389c120cc5	Environmental → Air → Indoor	EF 3.1	kg	2
b2cf2d47-fbb7-48f9-a52c-30968915b3eb	Environmental → Air → Long-term	EF 3.1	kg	0
73ba74d5-11d9-4940-b8f4-4edc3c466419	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
d96653ba-4c0d-4d24-b47a-49257976c343	Environmental → Air → Unknown	EF 3.1	kg	2
c0b2eb99-b0f3-40aa-80ad-b0456b1a6946	Environmental → Ground → Agricultural	EF 3.1	kg	2
0bbc21fd-a9b9-424e-aeee-2aaa00e6450b	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
8e375df6-aaf9-45e3-9e27-ecd5184fe295	Environmental → Ground → Unknown	EF 3.1	kg	2
8cf250d1-3b52-4bba-9243-96740008f4a7	Environmental → Water → Long-term	EF 3.1	kg	0
08f2d125-0f1a-43ba-b833-fb305301ceec	Environmental → Water → Ocean	EF 3.1	kg	2
ffde8375-adda-4fd3-b7c5-af444de1f06e	Environmental → Water → Surface water	EF 3.1	kg	2
071a7949-3ed1-42f6-99f2-dc3a9e84e218	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-5086a9c9aa7ded9d",
  "prefLabel": [
    {
      "@value": "Methyl 4-nitrobenzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "4-Methoxycarbonylnitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-50-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Nitrobenzoic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-50-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 4-nitro-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-50-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, p-nitro-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-50-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl p-nitrobenzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-50-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Carbomethoxynitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-50-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Nitrobenzoic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-50-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H7NO4"
      ],
      "attested_by": {
        "C8H7NO4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:12083"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc([N+](=O)[O-])cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YOJAHJGBFDPSDI-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YOJAHJGBFDPSDI-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:12083"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc([N+](=O)[O-])cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)c1ccc([N+](=O)[O-])cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 4-nitrobenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc([N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)c1ccc([N+](=O)[O-])cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 4-nitrobenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc([N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Methyl 4-nitrobenzoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Methyl 4-nitrobenzoate"
        ]
      },
      "attested_by": {
        "Methyl 4-nitrobenzoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        181.147
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc([N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "181.147": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        181.037508
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc([N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "181.037508": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.038G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.009.637",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=619-50-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3022085",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4137",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NMN8CTH864",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/12083",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[619-50-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3560114",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27284957",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12083;CAS:619-50-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-50-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "071a7949-3ed1-42f6-99f2-dc3a9e84e218",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "619-50-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=619-50-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "210-599-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=210-599-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Methyl 4-nitrobenzoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard