2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester

2-(4-Bromophenyl)-2-methylpropanoic acid methyl ester
Benzeneacetic acid, 4-bromo-α,α-dimethyl-, methyl ester
Methyl 2-(4-bromophenyl)-2-methylpropanoate
Methyl 2-(4-bromophenyl)-2-methylpropionate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	JTYDXPPFLQSEAQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
IUPAC name chemrof:IUPAC_name	2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester
Molecular formula chemrof:molecular_formula	C11H13BrO2
Molecular mass chemrof:molecular_mass	257.127
Monoisotopic mass chemrof:monoisotopic_mass	256.009892
SMILES string chemrof:smiles_string	COC(=O)C(C)(C)c1ccc(Br)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=154825-97-5	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID80394676	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.595.077A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/3651431	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q72488794	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
478d3163-64ba-4dc2-b6f4-6333223eb718	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
dc7294fc-9a4e-4f3e-bd33-6d7fe2361e7e	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
bed12ec9-cce4-4931-8c5f-735ad89b4ac7	Environmental → Air → Indoor	EF 3.1	kg	2
8934712a-070d-4be2-95ea-cc365ba5136a	Environmental → Air → Long-term	EF 3.1	kg	0
5bcd292f-f4c1-45de-a3f2-902ca4618018	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
0eac2c7a-15bc-49ce-9b13-e4bb1ec28bd5	Environmental → Air → Unknown	EF 3.1	kg	2
5618c1c0-2843-48af-afc5-6e7bd6eaf7e2	Environmental → Ground → Agricultural	EF 3.1	kg	2
066abe16-4dae-4f43-a4dd-5fb3dfcdc117	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
dc2aa2c7-5c5d-4ab3-8fee-534dc54dcb3a	Environmental → Ground → Unknown	EF 3.1	kg	2
42684c9f-81e7-4781-baea-cb9df8c5fcb0	Environmental → Water → Long-term	EF 3.1	kg	0
2ab481bf-bd1f-4981-8886-bc4e7ff56231	Environmental → Water → Ocean	EF 3.1	kg	2
a76ed036-b148-464a-93ef-f66d331f5d6b	Environmental → Water → Surface water	EF 3.1	kg	2
3f840b36-4dd0-4712-84e6-3371b9da7e3d	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-6d73b7fafeb52472",
  "prefLabel": [
    {
      "@value": "2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester",
      "@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": "2-(4-Bromophenyl)-2-methylpropanoic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:154825-97-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=154825-97-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzeneacetic acid, 4-bromo-α,α-dimethyl-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:154825-97-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=154825-97-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-(4-bromophenyl)-2-methylpropanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:154825-97-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=154825-97-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-(4-bromophenyl)-2-methylpropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:154825-97-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=154825-97-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H13BrO2"
      ],
      "attested_by": {
        "C11H13BrO2": [
          "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:3651431"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)(C)c1ccc(Br)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JTYDXPPFLQSEAQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "JTYDXPPFLQSEAQ-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:3651431"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)(C)c1ccc(Br)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)C(C)(C)c1ccc(Br)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)(C)c1ccc(Br)cc1"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)C(C)(C)c1ccc(Br)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/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)(C)c1ccc(Br)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester"
        ]
      },
      "attested_by": {
        "2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        257.127
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C1=CC=C(C=C1)Br)C(=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)(C)c1ccc(Br)cc1"
          ]
        }
      ],
      "attested_by": {
        "257.127": [
          "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": [
        256.009892
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C1=CC=C(C=C1)Br)C(=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)(C)c1ccc(Br)cc1"
          ]
        }
      ],
      "attested_by": {
        "256.009892": [
          "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=J2.595.077A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3651431;CAS:154825-97-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[154825-97-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=154825-97-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3651431;CAS:154825-97-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[154825-97-5]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80394676",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3651431;CAS:154825-97-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[154825-97-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3651431",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3651431;CAS:154825-97-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[154825-97-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72488794",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3651431;CAS:154825-97-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[154825-97-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "066abe16-4dae-4f43-a4dd-5fb3dfcdc117",
    "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": [
        "154825-97-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=154825-97-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=154825-97-5"
        }
      ],
      "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": [
        "450-630-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=450-630-9"
      ],
      "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"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

2-(4-bromophenyl)-2-methylpropionic Acid Methyl Ester

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard