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3-Bromo-2，5-difluorobenzoic acid - ≥98%, high purity , CAS No.1520538-81-1
Basic Description
Specifications & Purity
≥98%
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
3-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
2-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl bromide - Aryl halide - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - 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
3-bromo-2,5-difluorobenzoic acid
INCHI
InChI=1S/C7H3BrF2O2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,(H,11,12)
InChIKey
SRZCLFLALXTCLA-UHFFFAOYSA-N
Smiles
C1=C(C=C(C(=C1C(=O)O)F)Br)F
Isomeric SMILES
C1=C(C=C(C(=C1C(=O)O)F)Br)F
PubChem CID
72207026
Molecular Weight
237
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
237.000 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
235.928 Da
Monoisotopic Mass
235.928 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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