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4-Cyano-3-(trifluoromethyl)phenylboronic acid - 95%, high purity , CAS No.915299-32-0
Discover 4-Cyano-3-(trifluoromethyl)phenylboronic acid by Aladdin Scientific in 95% for only $2,596.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
915299-32-0 | 4-Cyano-3-(trifluoromethyl)phenylboronic acid | (4-Cyano-3-(trifluoromethyl)phenyl)boronic acid | [4-Cyano-3-(trifluoromethyl)phenyl]boronic acid | (4-Cyano-3-(trifluoromethyl)phenyl)boronicacid | Boronic acid, B-[4-cyano-3-(trifluoromethyl)phenyl]- | D
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Trifluoromethylbenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Benzonitriles Boronic acids Organic metalloid salts Nitriles Organopnictogen compounds Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Benzonitrile - Boronic acid derivative - Boronic acid - Carbonitrile - Nitrile - Organic metalloid salt - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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
[4-cyano-3-(trifluoromethyl)phenyl]boronic acid
INCHI
InChI=1S/C8H5BF3NO2/c10-8(11,12)7-3-6(9(14)15)2-1-5(7)4-13/h1-3,14-15H
InChIKey
YBQDFMCBPJKZJZ-UHFFFAOYSA-N
Smiles
B(C1=CC(=C(C=C1)C#N)C(F)(F)F)(O)O
Isomeric SMILES
B(C1=CC(=C(C=C1)C#N)C(F)(F)F)(O)O
Molecular Weight
214.9
Reaxy-Rn
10439639
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10439639&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
214.940 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
215.037 Da
Monoisotopic Mass
215.037 Da
Topological Polar Surface Area
64.300 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
273.000
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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