(1-Benzothiophen-3-yl)boronic acid

C₈H₇BO₂SCAS 113893-08-6178.01 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 swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

113893-08-6

SMILES

B(C1=CSC2=CC=CC=C12)(O)O

InChIKey

QVANIYYVZZLQJP-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzothiophene-3-boronic acid

Work with (1-Benzothiophen-3-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

4-Dibenzothiopheneboronic acid108847-20-750 % similar 1-Naphthylboronic acid13922-41-345 % similar 3-Methylbenzothiophene1455-18-145 % similar 3-Bromo-1-benzothiophene7342-82-745 % similar Quinoline-4-boronic acid371764-64-644 % similar 9-Phenanthracenylboronic acid68572-87-242 % similar Benzo(b)thiophene-3-carboxylic acid5381-25-942 % similar Dibenzothiophene-2-boronic acid668983-97-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzo[B]thien-2-ylboronic acid98437-23-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook