3,5-dichloro-2,4-difluorobenzoylfluoride
fo-b2d295d7be369729
Identity
- Type
- Neutral molecule
- CAS
- 101513-70-6
- EC
- 401-800-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
3- 2,4-Difluoro-3,5-dichlorobenzoyl fluoride
- 3,5-Dichloro-2,4-difluorobenzoyl fluoride
- Benzoyl fluoride, 3,5-dichloro-2,4-difluoro-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | VWNMVYACOKCDLR-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7HCl2F3O/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h1H |
| IUPAC name chemrof:IUPAC_name | 3,5-dichloro-2,4-difluorobenzoylfluoride |
| Molecular formula chemrof:molecular_formula | C7HCl2F3O |
| Molecular mass chemrof:molecular_mass | 228.984 |
| Monoisotopic mass chemrof:monoisotopic_mass | 227.935655 |
| SMILES string chemrof:smiles_string | O=C(F)c1cc(Cl)c(F)c(Cl)c1F |
Known URLs
6Where 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=101513-70-6 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.100.369 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.131.171 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID90420177 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5463764 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q82231391 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0f4f4e80-3cd3-4461-91ce-6499c701bc15 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 8486c585-fd95-4bc9-8370-3314d9f9a4f7 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 83bf0ce9-0fc1-4e99-b1f0-bd12ea6e750c | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 0b6c2bf1-fb82-49c5-bdb7-646eda13e23b | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| dc4a7641-e783-4e23-bd7d-285d443fc12f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| f3024920-1ffb-4417-b18f-12e27f83f94f | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 7be15857-94cf-4400-b808-d221282bd101 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 5f09e440-07cf-4911-a510-9610de64d036 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 8e1d95a7-3dc5-436b-94ae-d34f1fb81b8c | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 9017e947-e61c-4c32-95c1-306450369717 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 87a4752a-a7bc-4ae1-8549-3548a04f11ce | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 949a1f6b-65d9-4b3c-848a-2630bd774648 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 5573bfc1-2c08-41e0-8f0c-d2928741024f | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-b2d295d7be369729",
"prefLabel": [
{
"@value": "3,5-dichloro-2,4-difluorobenzoylfluoride",
"@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-Difluoro-3,5-dichlorobenzoyl fluoride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101513-70-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101513-70-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3,5-Dichloro-2,4-difluorobenzoyl fluoride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101513-70-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101513-70-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzoyl fluoride, 3,5-dichloro-2,4-difluoro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101513-70-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101513-70-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C7HCl2F3O"
],
"attested_by": {
"C7HCl2F3O": [
"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:5463764"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"VWNMVYACOKCDLR-UHFFFAOYSA-N"
],
"attested_by": {
"VWNMVYACOKCDLR-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:5463764"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5-dichloro-2,4-difluorobenzoylfluoride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F"
]
}
],
"attested_by": {
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C7HCl2F3O/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h1H"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5-dichloro-2,4-difluorobenzoylfluoride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F"
]
}
],
"attested_by": {
"InChI=1S/C7HCl2F3O/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h1H": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3,5-dichloro-2,4-difluorobenzoylfluoride"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5-dichloro-2,4-difluorobenzoylfluoride"
]
},
"attested_by": {
"3,5-dichloro-2,4-difluorobenzoylfluoride": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
228.984
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C(=C(C(=C1Cl)F)Cl)F)C(=O)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F"
]
}
],
"attested_by": {
"228.984": [
"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": [
227.935655
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C(=C(C(=C1Cl)F)Cl)F)C(=O)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(F)c1cc(Cl)c(F)c(Cl)c1F"
]
}
],
"attested_by": {
"227.935655": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.100.369",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5463764;CAS:101513-70-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101513-70-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.131.171",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5463764;CAS:101513-70-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101513-70-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=101513-70-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5463764;CAS:101513-70-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101513-70-6]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID90420177",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5463764;CAS:101513-70-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101513-70-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5463764",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5463764;CAS:101513-70-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[101513-70-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q82231391",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5463764;CAS:101513-70-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101513-70-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0b6c2bf1-fb82-49c5-bdb7-646eda13e23b",
"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": [
"101513-70-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=101513-70-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=101513-70-6"
}
],
"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": [
"401-800-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=401-800-6"
],
"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"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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