4-(Cyanomethyl)benzeneboronic acid

C₈H₈BNO₂CAS 91983-26-5160.97 g/mol

Open in Covalent MOL file

Boronic acid Nitrile

Properties

Molecular formula: C₈H₈BNO₂
Molar mass: 160.97 g/mol
Exact mass: 161.0648 Da
logP: -0.57Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed83.3% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

91983-26-5

SMILES

B(C1=CC=C(C=C1)CC#N)(O)O

InChIKey

YKVMTTIYBSVPEQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2

Weigh it out

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

Work with 4-(Cyanomethyl)benzeneboronic 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-Benzenediacetonitrile622-75-363 % similar 4-Hydroxybenzyl cyanide14191-95-855 % similar Benzyl cyanide140-29-452 % similar 4-(Hydroxymethyl)benzeneboronic acid59016-93-252 % similar 4-Benzylphenylacetonitrile101096-72-450 % similar 4-Cyanophenylboronic acid126747-14-650 % similar 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile138500-86-450 % similar (4-Chlorophenyl)acetonitrile140-53-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Indolylboronic acid144104-59-6 1H-Indol-6-ylboronic acid147621-18-9 Indole-4-boronic acid220465-43-0 3-Cyanomethylphenylboronic acid220616-39-7

Elsewhere

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