≥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 | COC(=O)C(C1=CC(=CC=C1)F)N |
|---|---|
| IUPAC Name | methyl 2-amino-2-(3-fluorophenyl)acetate |
| InChIKey | JMMKTQJIEJUDPW-UHFFFAOYSA-N |
| INCHI | 1S/C9H10FNO2/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8H,11H2,1H3 |
| Isomeric SMILES | COC(=O)C(C1=CC(=CC=C1)F)N.Cl |
| Alternate CAS | 742640-44-4 |
| Molecular Weight | 219.64 |
| Reaxy-Rn | 13684056 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13684056&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 | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | Fluorobenzenes Aralkylamines Aryl fluorides Methyl esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha-amino acid ester - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organofluoride - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Melt Point(°C) | 196-198 °C |
|---|---|
| Molecular Weight | 183.180 g/mol |
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 183.07 Da |
| Monoisotopic Mass | 183.07 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 186.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
