Benzo[B]thien-2-ylboronic acid

C₈H₇BO₂SCAS 98437-23-1178.01 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₈H₇BO₂S
Molar mass: 178.01 g/mol
Exact mass: 178.0260 Da
logP: 0.58Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation91.7% of notifiers
H319 Causes serious eye irritation91.7% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 12 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

98437-23-1

SMILES

B(C1=CC2=CC=CC=C2S1)(O)O

InChIKey

YNCYPMUJDDXIRH-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H

Weigh it out

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

Names and synonyms

1 names

Benzo(B)thiophene-2-boronic acid

Work with Benzo[B]thien-2-ylboronic 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 acid26076-46-046 % similar Dibenzothiophene-2-boronic acid668983-97-946 % similar Benzo[b]thiophene-2-methanol17890-56-145 % similar 2-Methylbenzothiophene1195-14-845 % similar 2-Bromobenzo(b)thiophene5394-13-845 % similar 2-Naphthylboronic acid32316-92-042 % similar Benzo[b]thiophene-2-carboxylic acid6314-28-942 % similar 1-Benzothiophene-2-carbaldehyde3541-37-541 % similar

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

Same formula

(1-Benzothiophen-3-yl)boronic acid113893-08-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook