≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC(=C(C=C1Br)C(=O)O)C(F)(F)F |
|---|---|
| IUPAC Name | 5-bromo-2-(trifluoromethyl)benzoic acid |
| InChIKey | SWSCMXZZHFRZLX-UHFFFAOYSA-N |
| INCHI | 1S/C8H4BrF3O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14) |
| Isomeric SMILES | C1=CC(=C(C=C1Br)C(=O)O)C(F)(F)F |
| Alternate CAS | 654-97-7 |
| PubChem CID | 50998140 |
| Molecular Weight | 269.02 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acids Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound |
| Description | This compound 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. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2412412 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412413 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412414 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412415 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412416 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412417 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412418 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412419 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| J2412420 | Certificate of Analysis | Jun 19, 2024 | B634304 |
| Molecular Weight | 269.010 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 267.935 Da |
| Monoisotopic Mass | 267.935 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 229.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
