≥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)C1=CC(=C2C(=C1)SC(=N2)N)F |
|---|---|
| InChIKey | UNJLICBWHHMOFV-UHFFFAOYSA-N |
| INCHI | 1S/C9H7FN2O2S/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3,(H2,11,12) |
| Isomeric SMILES | COC(=O)C1=CC(=C2C(=C1)SC(=N2)N)F |
| Molecular Weight | 226.2275 |
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 | Halobenzoic acids and derivatives |
| Direct Parent | 3-halobenzoic acids and derivatives |
| Alternative Parents | Benzothiazoles Aryl fluorides 2-amino-1,3-thiazoles Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - 1,3-benzothiazole - Aryl fluoride - Aryl halide - 1,3-thiazol-2-amine - Heteroaromatic compound - Methyl ester - Thiazole - Azole - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
| External Descriptors | Not available |
| Flash Point(°C) | 190 °C |
|---|---|
| Boil Point(°C) | 390°C |
| Molecular Weight | 226.230 g/mol |
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 226.021 Da |
| Monoisotopic Mass | 226.021 Da |
| Topological Polar Surface Area | 93.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 266.000 |
| 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 |
