3-Acetyl-2,5-dichlorothiophene

C₆H₄Cl₂OSCAS 36157-40-1195.06 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₆H₄Cl₂OS
Molar mass: 195.06 g/mol
Exact mass: 193.9360 Da
Melting point: 39 °C
Boiling point: 120–122 °C (at 6 Torr)
logP: 3.26Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed98% of notifiers
H312 Harmful in contact with skin88.2% of notifiers
H315 Causes skin irritation98% of notifiers
H319 Causes serious eye irritation98% of notifiers
H332 Harmful if inhaled88.2% of notifiers
H335 May cause respiratory irritation96.1% of notifiers

Aggregated from 51 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

36157-40-1

SMILES

CC(=O)c1cc(Cl)sc1Cl

InChIKey

GYFDNIRENHZKGR-UHFFFAOYSA-N

InChI

InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3

Weigh it out

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

Names and synonyms

7 names

Ethanone, 1-(2,5-dichloro-3-thienyl)-
1-(2,5-Dichloro-3-thienyl)ethanone
2,5-Dichloro-3-thienyl methyl ketone
2,5-Dichloro-3-acetylthiophene
1-(2,5-Dichlorothiophen-3-yl)ethanone
1-(2,5-Dichlorothiophen-3-yl)ethan-1-one
1-(2,5-Dichloro-3-thienyl)ethan-1-one

Work with 3-Acetyl-2,5-dichlorothiophene

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-Dichloro-3-thiophenecarboxylic acid36157-41-258 % similar 3-Acetyl-2-(aminosulfonyl)-5-chlorothiophene160982-10-555 % similar 2-Acetyl-5-chlorothiophene6310-09-447 % similar 2′-Chloroacetophenone2142-68-944 % similar 2,5-Dichloro-3-methylthiophene17249-90-044 % similar 3-Acetyl-2,5-dimethylthiophene2530-10-142 % similar 1-(2,3-Dichlorophenyl)ethanone56041-57-742 % similar 1,3-Diacetylbenzene6781-42-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook