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3-Carboxy-4,5-difluorophenylboronic acid - 96%, high purity , CAS No.1217500-81-6
Basic Description
Synonyms
3-CARBOXY-4,5-DIFLUOROPHENYLBORONIC ACID | 1217500-81-6 | 5-borono-2,3-difluorobenzoic acid | SCHEMBL9938742 | DTXSID90675145 | MFCD12546485 | AKOS015836268 | Benzoic acid, 5-borono-2,3-difluoro- | BS-21042 | CS-0174380 | 3-CARBOXY-4,5-DIFLUOROPHENYLBORONICACID | D71631
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
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 Aryl fluorides Vinylogous halides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Carboxylic acid - Carboxylic acid derivative - Organic metalloid salt - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic metalloid moeity - 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
5-borono-2,3-difluorobenzoic acid
INCHI
InChI=1S/C7H5BF2O4/c9-5-2-3(8(13)14)1-4(6(5)10)7(11)12/h1-2,13-14H,(H,11,12)
InChIKey
LGTXKMKWZQXDKJ-UHFFFAOYSA-N
Smiles
B(C1=CC(=C(C(=C1)F)F)C(=O)O)(O)O
Isomeric SMILES
B(C1=CC(=C(C(=C1)F)F)C(=O)O)(O)O
Molecular Weight
201.9
Reaxy-Rn
38575733
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38575733&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
201.920 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
202.025 Da
Monoisotopic Mass
202.025 Da
Topological Polar Surface Area
77.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
226.000
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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