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2，5-Dichloro-3-fluorobenzoic acid - ≥95%, high purity , CAS No.501008-42-0
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
Benzoic acids
Direct Parent
Dichlorobenzoic acids
Alternative Parents
2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Dichlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Organic oxides Organochlorides Organooxygen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
2,5-dichlorobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl chloride - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated 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
2,5-dichloro-3-fluorobenzoic acid
INCHI
InChI=1S/C7H3Cl2FO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,(H,11,12)
InChIKey
ZVYNMBUXCNVMSC-UHFFFAOYSA-N
Smiles
C1=C(C=C(C(=C1C(=O)O)Cl)F)Cl
Isomeric SMILES
C1=C(C=C(C(=C1C(=O)O)Cl)F)Cl
Alternate CAS
501008-42-0
PubChem CID
302687
NSC Number
190371
Molecular Weight
209
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
209.000 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
207.949 Da
Monoisotopic Mass
207.949 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
188.000
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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