| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:33:27 UTC |
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| Update Date | 2016-11-09 01:15:39 UTC |
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| Accession Number | CHEM017702 |
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| Identification |
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| Common Name | 3-(Trifluoromethyl)benzoic acid |
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| Class | Small Molecule |
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| Description | A benzoic acid carrying a trifluoromethyl substituent at the 3-position. |
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| Contaminant Sources | - 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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| 3-Carboxybenzotrifluoride | ChEBI | | 3-TFMBA | ChEBI | | 3-Trifluoromethyl-benzoic acid | ChEBI | | alpha,alpha,alpha-Trifluoro-m-toluic acid | ChEBI | | m-(Trifluoroformyl)benzoic acid | ChEBI | | m-(Trifluoromethyl)benzoic acid | ChEBI | | 3-Trifluoromethyl-benzoate | Generator | | a,a,a-Trifluoro-m-toluate | Generator | | a,a,a-Trifluoro-m-toluic acid | Generator | | alpha,alpha,alpha-Trifluoro-m-toluate | Generator | | Α,α,α-trifluoro-m-toluate | Generator | | Α,α,α-trifluoro-m-toluic acid | Generator | | m-(Trifluoroformyl)benzoate | Generator | | m-(Trifluoromethyl)benzoate | Generator | | 3-Trifluoromethylbenzoate | Generator | | Ortho-trifluoromethylbenzoate | MeSH | | 3-Trifluoromethylbenzoate, sodium salt | MeSH | | 3-TFM | MeSH | | 3-Trifluoromethylbenzoate, sodium salt, carboxy-(11)C-labeled | MeSH | | Meta-trifluoromethylbenzoate | MeSH | | 3-Trifluoromethylbenzoate, thallium salt | MeSH | | 3-(Trifluoromethyl)benzoate | MeSH | | m-Trifluoromethylbenzoic acid | MeSH |
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| Chemical Formula | C8H5F3O2 |
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| Average Molecular Mass | 190.121 g/mol |
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| Monoisotopic Mass | 190.024 g/mol |
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| CAS Registry Number | 454-92-2 |
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| IUPAC Name | 3-(trifluoromethyl)benzoic acid |
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| Traditional Name | 3-trifluoromethyl-benzoic acid |
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| SMILES | OC(=O)C1=CC(=CC=C1)C(F)(F)F |
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| InChI Identifier | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) |
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| InChI Key | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
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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 | Trifluoromethylbenzenes |
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| Direct Parent | Trifluoromethylbenzenes |
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| Alternative Parents | |
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| Substituents | - Trifluoromethylbenzene
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alkyl halide
- Alkyl fluoride
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organohalogen compound
- Organofluoride
- Organooxygen 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 | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-1192276ef2fd3bb0041d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0900000000-4a859c30d62351a488bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-2900000000-3d544354b1e424065697 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-d5af3315ec8789a1ae3b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000b-0900000000-c6e0c693609d882a1981 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0900000000-2986f3cf37f9ccc0c934 | Spectrum |
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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 | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 60695 |
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| PubChem Compound ID | 9963 |
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| Kegg Compound ID | Not Available |
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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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