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6-Amino-3-chloro-2-fluorobenzoic acid - ≥97%, high purity , CAS No.874782-54-4
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Aminobenzoic acids and derivatives
Direct Parent
Aminobenzoic acids
Alternative Parents
2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aniline and substituted anilines Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous amides Vinylogous halides Amino acids Organochlorides Organofluorides Organooxygen compounds Primary amines Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminobenzoic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Aniline or substituted anilines - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Vinylogous halide - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organofluoride - Organooxygen compound - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
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
6-amino-3-chloro-2-fluorobenzoic acid
INCHI
InChI=1S/C7H5ClFNO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey
UTSMLAOLXKYKDS-UHFFFAOYSA-N
Smiles
C1=CC(=C(C(=C1N)C(=O)O)F)Cl
Isomeric SMILES
C1=CC(=C(C(=C1N)C(=O)O)F)Cl
PubChem CID
43566441
Molecular Weight
189.57
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
189.570 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
188.999 Da
Monoisotopic Mass
188.999 Da
Topological Polar Surface Area
63.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
190.000
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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