4-Cyanophenylboronic acid

C₇H₆BNO₂CAS 126747-14-6146.94 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
Melting point: 280 °C
logP: -0.76Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin20% of notifiers
H315 Causes skin irritation86.7% of notifiers
H319 Causes serious eye irritation86.7% of notifiers
H331 Toxic if inhaled20% of notifiers
H335 May cause respiratory irritation73.3% of notifiers

Aggregated from 15 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

126747-14-6

SMILES

N#Cc1ccc(B(O)O)cc1

InChIKey

CEBAHYWORUOILU-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Boronic acid, B-(4-cyanophenyl)-
Boronic acid, (4-cyanophenyl)-
B-(4-Cyanophenyl)boronic acid
4-Cyanobenzeneboronic acid
4-Cyanophenylboric acid
(p-Cyanophenyl)boronic acid

Work with 4-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

1,4-Benzenediboronic acid4612-26-457 % similar 1,4-Dicyanobenzene623-26-757 % similar (1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-650 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-150 % similar 4,4'-Biphenyldiboronic acid4151-80-850 % similar 4-Cyanophenol767-00-050 % similar (3-Chloro-5-cyanophenyl)boronic acid915763-60-950 % similar 4-(Cyanomethyl)benzeneboronic acid91983-26-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Cyanophenylboronic acid138642-62-3 3-Cyanophenylboronic acid150255-96-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook