5-Acetyl-2-thiopheneboronic acid

C₆H₇BO₃SCAS 206551-43-1169.99 g/mol

Open in Covalent MOL file

Boronic acid Ketone

Properties

Molecular formula: C₆H₇BO₃S
Molar mass: 169.99 g/mol
Exact mass: 170.0209 Da
logP: -0.37Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

206551-43-1

SMILES

B(C1=CC=C(S1)C(=O)C)(O)O

InChIKey

DCNMATSPQKWETQ-UHFFFAOYSA-N

InChI

InChI=1S/C6H7BO3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3,9-10H,1H3

Weigh it out

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

Names and synonyms

1 names

(5-Acetylthiophen-2-yl)boronic acid

Work with 5-Acetyl-2-thiopheneboronic 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

5-Carboxythiophene-2-boronic acid465515-31-561 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-553 % similar 2,5-Thiophenediylbisboronic acid26076-46-052 % similar 2-Acetyl-5-methylthiophene13679-74-852 % similar 2-Acetyl-5-iodothiophene30955-94-350 % similar 2-Acetyl-5-bromothiophene5370-25-250 % similar 2-Acetyl-5-chlorothiophene6310-09-450 % similar 5-Acetylthiophene-2-carbonitrile88653-55-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook