3-Cyanophenylboronic acid

C7H6BNO2CAS 150255-96-2146.94 g/mol

Open in Covalent MOL file
NBHOOH
Boronic acidNitrile

Properties

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

Hazards

Warning
Irritant (GHS07)

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

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

1,3-Benzenediboronic acid4612-28-658 % similar Isophthalonitrile626-17-558 % similar (3-Chloro-5-cyanophenyl)boronic acid915763-60-958 % similar (3-Hydroxyphenyl)boronic acid87199-18-653 % similar 3-Cyanophenol873-62-153 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-153 % similar Biphenyl-3-boronic acid5122-95-252 % similar 3-Cyanomethylphenylboronic acid220616-39-751 % 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

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