| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:49 UTC |
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| Update date | 2017-01-19 02:36:32 UTC |
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| FoodComEx ID | PC000659 |
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| FoodDB Record | FDB022682 |
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| Chemical Information |
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| Name | m-Chlorobenzoic acid |
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| Description | m-Chlorobenzoic acid is a metabolic byproduct of the drug bupropion. Bupropion is sold as Wellbutrin, or Zyban and is an atypical antidepressant that acts as a norepinephrine and dopamine reuptake inhibitor, and nicotinic antagonist. In 2007 it was the fourth-most prescribed antidepressant in the United States retail market, with 20.184 million retail prescriptions. [HMDB] |
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| CAS Number | 535-80-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-cholro-benzoate | hmdb | | 3-cholro-benzoic acid | hmdb | | m-chlorobenzoate | hmdb | | m-chlorobenzoic acid | hmdb |
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| Chemical Formula | C7H5ClO2 |
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| IUPAC name | 3-chlorobenzoic acid |
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| InChI Identifier | InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) |
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| InChI Key | LULAYUGMBFYYEX-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)C1=CC(Cl)=CC=C1 |
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| Average Molecular Weight | 156.566 |
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| Monoisotopic Molecular Weight | 155.997807111 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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 | Halobenzoic acids |
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| Alternative Parents | |
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| Substituents | - 3-halobenzoic acid or derivatives
- 3-halobenzoic acid
- Halobenzoic acid
- Benzoic acid
- Benzoyl
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 1 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | F796 |
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| AKSci | J93130 |
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| Toronto Research Chemicals | C364645 |
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