(5-Cyanothiophen-2-yl)boronic acid

C₅H₄BNO₂SCAS 305832-67-1152.96 g/mol

Open in Covalent MOL file

Boronic acid Nitrile

Properties

Molecular formula: C₅H₄BNO₂S
Molar mass: 152.96 g/mol
Exact mass: 153.0056 Da
logP: -0.70Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H331 Toxic if inhaled14.3% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 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, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

305832-67-1

SMILES

N#Cc1ccc(B(O)O)s1

InChIKey

ZEOMEPSYIIQIND-UHFFFAOYSA-N

InChI

InChI=1S/C5H4BNO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,8-9H

Weigh it out

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

Names and synonyms

7 names

Boronic acid, B-(5-cyano-2-thienyl)-
Boronic acid, (5-cyano-2-thienyl)-
B-(5-Cyano-2-thienyl)boronic acid
(5-Cyanothien-2-yl)boronic acid
5-Cyano-2-thiopheneboronic acid
5-Cyanothiophene-2-boronic acid
(2-Cyanothien-5-yl)boronic acid

Work with (5-Cyanothiophen-2-yl)boronic 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

2,5-Thiophenediylbisboronic acid26076-46-058 % similar 5-Bromo-2-thiopheneboronic Acid (contains varying amounts of Anhydride)162607-17-245 % similar 5-Chlorothiophene-2-boronic acid162607-18-345 % similar 5-Methyl-2-thiopheneboronic acid162607-20-745 % similar 5-Bromothiophene-2-carbonitrile2160-62-545 % similar 5-Chloro-2-thiophenecarbonitrile50478-16-545 % similar 5-Nitrothiophene-2-carbonitrile16689-02-442 % similar 5-Formylthiophene-2-carbonitrile21512-16-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook