(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene

Property	Value
InChI2D key string chemrof:inchi2d_key_string	LDTMPQQAWUMPKS-OWOJBTEDSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+
Isomeric SMILES string chemrof:isomeric_smiles_string	FC(F)(F)/C=C/Cl
IUPAC name chemrof:IUPAC_name	(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene
Molecular formula chemrof:molecular_formula	C3H2ClF3
Molecular mass chemrof:molecular_mass	130.496
Monoisotopic mass chemrof:monoisotopic_mass	129.979712
SMILES string chemrof:smiles_string	FC(F)(F)C=CCl

Flow	Context	Source	Unit	CFs
7d117ada-e251-11e6-bf01-fe55135034f3	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
7d116e5a-e251-11e6-bf01-fe55135034f3	Environmental → Air → Long-term	EF 3.1	kg	2
7d117288-e251-11e6-bf01-fe55135034f3	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
7d116aea-e251-11e6-bf01-fe55135034f3	Environmental → Air → Unknown	EF 3.1	kg	2

Everything that changed this substance (21 changes)

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Flow object JSON

{
  "flow_object_id": "fo-cfb2e5b1a70a70eb",
  "prefLabel": [
    {
      "@value": "(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene"
        ]
      },
      "attested_by": {
        "(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "FC(F)(F)C=CCl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)(F)/C=C/Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)(F)/C=C/Cl"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "FC(F)(F)/C=C/Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)(F)/C=C/Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "LDTMPQQAWUMPKS-OWOJBTEDSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "FC(F)(F)/C=C/Cl"
        ]
      },
      "attested_by": {
        "LDTMPQQAWUMPKS-OWOJBTEDSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C3H2ClF3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "FC(F)(F)/C=C/Cl"
        ]
      },
      "attested_by": {
        "C3H2ClF3": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        130.496
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "FC(F)(F)/C=C/Cl"
        ]
      },
      "attested_by": {
        "130.496": [
          "rdkit_post_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": [
        129.979712
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "FC(F)(F)/C=C/Cl"
        ]
      },
      "attested_by": {
        "129.979712": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "FC(F)(F)/C=C/Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)(F)/C=C/Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "7d116aea-e251-11e6-bf01-fe55135034f3",
    "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": {},
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

(E)-1-Chloro-3,3,3- Trifluoroprop-1-ene

Identity

Structure

Properties

Elementary flows

History

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