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3-Bromo-2-cyanophenylboronic acid - >98%, high purity , CAS No.1032231-32-5
Discover 3-Bromo-2-cyanophenylboronic acid by Aladdin Scientific in >98% for only $78.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
3-BROMO-2-CYANOPHENYLBORONIC ACID | 1032231-32-5 | (3-Bromo-2-cyanophenyl)boronic acid | SCHEMBL4236738 | DTXSID90674931 | (3-Bromo-2-cyanophenyl)boronicacid | MFCD10696672 | AKOS015834079 | AB57890 | AS-62476 | CS-0107181 | D71480
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzonitriles
Intermediate Tree Nodes
Not available
Direct Parent
Benzonitriles
Alternative Parents
Bromobenzenes Aryl bromides Boronic acids Organic metalloid salts Nitriles Organometalloid compounds Organobromides Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzonitrile - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carbonitrile - Nitrile - Organic nitrogen compound - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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-cyanophenyl)boronic acid
INCHI
InChI=1S/C7H5BBrNO2/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-3,11-12H
InChIKey
LHGIIQFOQAPPQA-UHFFFAOYSA-N
Smiles
B(C1=C(C(=CC=C1)Br)C#N)(O)O
Isomeric SMILES
B(C1=C(C(=CC=C1)Br)C#N)(O)O
Molecular Weight
225.84
Reaxy-Rn
18826958
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18826958&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
225.840 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
224.96 Da
Monoisotopic Mass
224.96 Da
Topological Polar Surface Area
64.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
203.000
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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