3-Cyanophenylboronic acid

C₇H₆BNO₂CAS 150255-96-2146.94 g/mol

Open in Covalent MOL file

Boronic acid Nitrile

Properties

Molecular formula: C₇H₆BNO₂
Molar mass: 146.94 g/mol
Exact mass: 147.0492 Da
logP: -0.76Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Identifiers

CAS number

150255-96-2

SMILES

N#Cc1cccc(B(O)O)c1

InChIKey

XDBHWPLGGBLUHH-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Boronic acid, B-(3-cyanophenyl)-
Boronic acid, (3-cyanophenyl)-
B-(3-Cyanophenyl)boronic acid
3-Cyanobenzeneboronic acid
(m-Cyanophenyl)boronic acid

Work with 3-Cyanophenylboronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isophthalonitrile626-17-558 % similar (3-Hydroxyphenyl)boronic acid87199-18-653 % similar 3-Cyanophenol873-62-153 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-153 % similar (3-Cyanophenyl)boronic acid pinacol ester214360-46-051 % similar (3-Hydroxymethyl)phenylboronic acid87199-15-348 % similar 3-(Hydroxymethyl)benzonitrile874-97-548 % similar 3-Fluorobenzonitrile403-54-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Cyanophenylboronic acid126747-14-6 2-Cyanophenylboronic acid138642-62-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook