≥97%(GC) 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 | 504762126 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504762126 |
| Canonical Smiles | COC(=O)C(F)(F)Br |
| IUPAC Name | methyl 2-bromo-2,2-difluoroacetate |
| InChIKey | IOBCLXSGWMFVQJ-UHFFFAOYSA-N |
| INCHI | 1S/C3H3BrF2O2/c1-8-2(7)3(4,5)6/h1H3 |
| Isomeric SMILES | COC(=O)C(F)(F)Br |
| Molecular Weight | 188.96 |
| Beilstein | 2(4)532 |
| Reaxy-Rn | 1756081 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756081&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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid esters |
| Direct Parent | Methyl esters |
| Alternative Parents | Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Alkyl bromides |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
| External Descriptors | Not available |
| Refractive Index | 1.3810 to 1.3850 |
|---|---|
| Flash Point(°C) | 7 °C |
| Boil Point(°C) | 96 °C |
| Molecular Weight | 188.960 g/mol |
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 187.928 Da |
| Monoisotopic Mass | 187.928 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 103.000 |
| 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 |
L2418432