≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Pubchem Sid | 504759054 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504759054 |
| Canonical Smiles | COC(=O)C1=CC(=CC=C1)C(F)(F)F |
| IUPAC Name | methyl 3-(trifluoromethyl)benzoate |
| InChIKey | QQHNNQCWKYFNAC-UHFFFAOYSA-N |
| INCHI | 1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC(=CC=C1)C(F)(F)F |
| WGK Germany | 3 |
| UN Number | 3272 |
| Molecular Weight | 204.15 |
| Beilstein | 1963428 |
| Reaxy-Rn | 1963428 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1963428&ln= |
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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Trifluoromethylbenzenes Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Trifluoromethylbenzene - Benzoyl - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| 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 |
|---|---|---|---|
 G2313849 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G2313860 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G2313861 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G2313862 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G2313880 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G2313881 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G2313888 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G2313935 | Certificate of Analysis | Apr 07, 2026 | M103091 |
| G1213044 | Certificate of Analysis | Jul 09, 2025 | M103091 |
| L1920020 | Certificate of Analysis | Jul 09, 2025 | M103091 |
| F2425054 | Certificate of Analysis | Jul 02, 2024 | M103091 |
| H2422168 | Certificate of Analysis | Jun 19, 2024 | M103091 |
| H2422169 | Certificate of Analysis | Jun 19, 2024 | M103091 |
| H2422170 | Certificate of Analysis | Jun 19, 2024 | M103091 |
| L2313151 | Certificate of Analysis | Dec 19, 2023 | M103091 |
| K2525138 | Certificate of Analysis | Dec 12, 2022 | M103091 |
| Refractive Index | 1.453 |
|---|---|
| Flash Point(°F) | 104 °F |
| Flash Point(°C) | 40 °C |
| Boil Point(°C) | 93-95°C/20mmHg |
| Molecular Weight | 204.150 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 204.04 Da |
| Monoisotopic Mass | 204.04 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 213.000 |
| 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 |
