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2-Chloro-4-cyano-6-fluorobenzoic acid - ≥95%, high purity , CAS No.1258298-29-1
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Halobenzoic acids and derivatives
Direct Parent
Halobenzoic acids
Alternative Parents
2-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzonitriles Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Nitriles Organooxygen compounds Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzonitrile - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organic oxygen compound - Cyanide - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-chloro-4-cyano-6-fluorobenzoic acid
INCHI
InChI=1S/C8H3ClFNO2/c9-5-1-4(3-11)2-6(10)7(5)8(12)13/h1-2H,(H,12,13)
InChIKey
WWFWDVYYRPLSKP-UHFFFAOYSA-N
Smiles
C1=C(C=C(C(=C1F)C(=O)O)Cl)C#N
Isomeric SMILES
C1=C(C=C(C(=C1F)C(=O)O)Cl)C#N
PubChem CID
66801412
Molecular Weight
199.57
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
199.560 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
198.984 Da
Monoisotopic Mass
198.984 Da
Topological Polar Surface Area
61.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
262.000
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
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