4-Mercaptophenylboronic acid

C₆H₇BO₂SCAS 237429-33-3153.99 g/mol

Open in Covalent MOL file

Boronic acid Thiol

Properties

Molecular formula: C₆H₇BO₂S
Molar mass: 153.99 g/mol
Exact mass: 154.0260 Da
logP: -0.34Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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

237429-33-3

SMILES

B(C1=CC=C(C=C1)S)(O)O

InChIKey

AUVSUPMVIZXUOG-UHFFFAOYSA-N

InChI

InChI=1S/C6H7BO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,8-10H

Weigh it out

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

Work with 4-Mercaptophenylboronic 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-Benzenediboronic acid4612-26-467 % similar 4,4'-Biphenyldiboronic acid4151-80-857 % similar Pyridine-4-boronic acid1692-15-552 % similar 4-Hydroxyphenylboronic acid71597-85-852 % similar (4-Chlorophenyl)boronic acid1679-18-150 % similar 4-Fluorophenylboronic acid1765-93-150 % similar 4-Iodophenylboronic acid5122-99-650 % similar (4-Bromophenyl)boronic acid5467-74-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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