Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:34:42 UTC |
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Update Date | 2016-11-09 01:09:17 UTC |
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Accession Number | CHEM004099 |
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Identification |
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Common Name | Benzoyl chloride |
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Class | Small Molecule |
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Description | An acyl chloride consisting of benzene in which a hydrogen is replaced by an acyl chloride group. It is an important chemical intermediate for the manufacture of other chemicals, dyes, perfumes, herbicides and pharmaceuticals. |
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Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- IARC Carcinogens Group 2A
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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alpha-Chlorobenzaldehyde | ChEBI | Benzenecarbonyl chloride | ChEBI | Benzoic acid chloride | ChEBI | a-Chlorobenzaldehyde | Generator | Α-chlorobenzaldehyde | Generator | Benzoate chloride | Generator |
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Chemical Formula | C7H5ClO |
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Average Molecular Mass | 140.570 g/mol |
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Monoisotopic Mass | 140.003 g/mol |
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CAS Registry Number | 98-88-4 |
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IUPAC Name | benzoyl chloride |
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Traditional Name | benzoyl chloride |
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SMILES | ClC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H |
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InChI Key | PASDCCFISLVPSO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - Benzoic acid or derivatives
- Benzoyl
- Acyl halide
- Acyl chloride
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | splash10-0a4l-4900000000-03558d710c07430b038b | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-44830e69555ae84ca390 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0900000000-b2633f85a4c2dbaa1216 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3900000000-9c9434d9224a7f05dfd3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-a9b3791d44885d9ad2cf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-cdad4160a5672a0bc757 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0900000000-9f66e7ccfbcf7ef1a2fa | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-b48c4f90c54a0083bedc | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-0900000000-dff5f1ce470b650f1c18 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9200000000-2cb2431010779306c7d6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-bb57b9ccee4a61443377 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9200000000-5008368e887753e33f54 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9200000000-64e426833c4129b2659e | View in MoNA |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0249038 |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00038199 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Benzoyl_chloride |
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Chemspider ID | 7134 |
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ChEBI ID | 82275 |
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PubChem Compound ID | 7412 |
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Kegg Compound ID | C19168 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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