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2-Hydroxy-3-(trifluoromethyl)phenylboronic acid - >96%, high purity , CAS No.1072944-17-2
Basic Description
Synonyms
1072944-17-2 | 2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID | (2-Hydroxy-3-(trifluoromethyl)phenyl)boronic acid | [2-hydroxy-3-(trifluoromethyl)phenyl]boronic acid | 2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYL BORONIC ACID | SCHEMBL187809 | DTXSID60674665 | XSB94417 | MFCD086
Specifications & Purity
≥96%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Trifluoromethylbenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
1-hydroxy-4-unsubstituted benzenoids Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
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-hydroxy-3-(trifluoromethyl)phenyl]boronic acid
INCHI
InChI=1S/C7H6BF3O3/c9-7(10,11)4-2-1-3-5(6(4)12)8(13)14/h1-3,12-14H
InChIKey
PDKFKKGOOLKAGR-UHFFFAOYSA-N
Smiles
B(C1=C(C(=CC=C1)C(F)(F)F)O)(O)O
Isomeric SMILES
B(C1=C(C(=CC=C1)C(F)(F)F)O)(O)O
Molecular Weight
205.93
Reaxy-Rn
20552142
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20552142&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
205.930 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
206.036 Da
Monoisotopic Mass
206.036 Da
Topological Polar Surface Area
60.700 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
197.000
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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