≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Room temperature,Desiccated,Cool 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.
| Canonical Smiles | COC1=CC(=C(C=C1C(=O)OC)Br)C(F)(F)F |
|---|---|
| IUPAC Name | methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate |
| InChIKey | XVIIEWCHQVKVDM-UHFFFAOYSA-N |
| INCHI | 1S/C10H8BrF3O3/c1-16-8-4-6(10(12,13)14)7(11)3-5(8)9(15)17-2/h3-4H,1-2H3 |
| Isomeric SMILES | COC1=CC(=C(C=C1C(=O)OC)Br)C(F)(F)F |
| PubChem CID | 44828916 |
| Molecular Weight | 313.07 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Methoxybenzoic acids and derivatives |
| Direct Parent | O-methoxybenzoic acids and derivatives |
| Alternative Parents | Trifluoromethylbenzenes 3-halobenzoic acids and derivatives Benzoic acid esters Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Methyl esters Hydrocarbon derivatives Organic oxides Alkyl fluorides Organobromides Organofluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-methoxybenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Trifluoromethylbenzene - Methoxybenzene - Anisole - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. |
| External Descriptors | Not available |
| Sensitivity | Light sensitive |
|---|---|
| Molecular Weight | 313.070 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 311.961 Da |
| Monoisotopic Mass | 311.961 Da |
| Topological Polar Surface Area | 35.500 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 282.000 |
| 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 |
