4-methyl-3-nitrobenzoic Acid

3-Nitro-4-methylbenzoic acid
3-Nitro-p-toluic acid
Benzoic acid, 4-methyl-3-nitro-
p-Toluic acid, 3-nitro-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	BBEWSMNRCUXQRF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
IUPAC name chemrof:IUPAC_name	4-methyl-3-nitro-benzoic acid, 4-methyl-3-nitrobenzoic acid
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	CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

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=96-98-0	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.002.319	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID6025642	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=50659	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1488599	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4SVO2C6KJ2	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J62.021A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/7319	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/erg/#2811	enrich_references.pubchem_identifier_url
wikidata.org	https://www.wikidata.org/wiki/Q72493453	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
54f308f6-9598-48da-b81b-20e303ab8324	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
10b68985-1e81-4d3b-b03e-4e6efc1a2d7d	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
cd30fae6-0d0b-4c01-ae69-821239ff1d5f	Environmental → Air → Indoor	EF 3.1	kg	2
d280be5b-64fd-4a4b-ae2e-bdd4f15227d1	Environmental → Air → Long-term	EF 3.1	kg	0
d6321f81-671e-4d4c-b4e7-cf194170326b	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
23774940-6dc4-4416-b6ad-81bffd9d6a83	Environmental → Air → Unknown	EF 3.1	kg	2
e4be16d4-8065-46f2-9bcd-3b0e3fd4ba27	Environmental → Ground → Agricultural	EF 3.1	kg	2
7f124801-ebd0-4421-9b85-29e5307ed1f5	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
afb7df51-30c9-4c63-bd4e-00678bcd1ad8	Environmental → Ground → Unknown	EF 3.1	kg	2
b649a302-ec24-49c0-9b74-2537849454dd	Environmental → Water → Long-term	EF 3.1	kg	0
e7c20e61-10c7-46e3-9b70-3409c6be9212	Environmental → Water → Ocean	EF 3.1	kg	2
cb273adc-a210-4f5f-b951-f3f6e76dd8d3	Environmental → Water → Surface water	EF 3.1	kg	2
23097e5e-ec65-47aa-888c-ce208c0fb136	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-c8f5758d10d308a8",
  "prefLabel": [
    {
      "@value": "4-methyl-3-nitrobenzoic Acid",
      "@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": "3-Nitro-4-methylbenzoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:96-98-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-98-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Nitro-p-toluic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:96-98-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-98-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 4-methyl-3-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:96-98-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-98-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Toluic acid, 3-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:96-98-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-98-0"
        ],
        "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:7319"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BBEWSMNRCUXQRF-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BBEWSMNRCUXQRF-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:7319"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
      ],
      "attested_by": {
        "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:7319"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)"
      ],
      "attested_by": {
        "InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:7319"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "4-methyl-3-nitro-benzoic acid",
        "4-methyl-3-nitrobenzoic acid"
      ],
      "attested_by": {
        "4-methyl-3-nitro-benzoic acid": [
          "enrich_references.pubchem_semantic"
        ],
        "4-methyl-3-nitrobenzoic acid": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "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": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        }
      ],
      "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": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        }
      ],
      "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=J62.021A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.002.319",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=96-98-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "96-98-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6025642",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=50659",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4SVO2C6KJ2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7319",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[96-98-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#2811",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1488599",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72493453",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7319;CAS:96-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-98-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "10b68985-1e81-4d3b-b03e-4e6efc1a2d7d",
    "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": [
        "96-98-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=96-98-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=96-98-0"
        }
      ],
      "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": [
        "202-549-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=202-549-3"
      ],
      "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"
  ]
}

4-methyl-3-nitrobenzoic Acid

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard