Dibenzothiophene-2-boronic acid

C₁₂H₉BO₂SCAS 668983-97-9228.07 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₉BO₂S
Molar mass: 228.07 g/mol
Exact mass: 228.0416 Da
logP: 1.73Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers

Aggregated from 3 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

668983-97-9

SMILES

B(C1=CC2=C(C=C1)SC3=CC=CC=C32)(O)O

InChIKey

CSLSCVHILGCSTE-UHFFFAOYSA-N

InChI

InChI=1S/C12H9BO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H

Weigh it out

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

Work with Dibenzothiophene-2-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

(3-(Dibenzo[b,d]thiophen-4-yl)phenyl)boronic acid1307859-67-155 % similar Dibenzothiophene132-65-052 % similar 2-Iododibenzothiophene177586-41-350 % similar 2-Bromodibenzothiophene22439-61-850 % similar Dibenzo(b,d)furan-2-ylboronic Acid (contains varying amounts of Anhydride)402936-15-650 % similar 9,10-Diphenylanthracene-2-boronic Acid597553-98-550 % similar 2-Dibenzothiophenamine7428-91-350 % similar 2-Naphthylboronic acid32316-92-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Dibenzothiopheneboronic acid108847-20-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook