2-Acetyl-4-chlorothiophene

C₆H₅ClOSCAS 34730-20-6160.61 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₆H₅ClOS
Molar mass: 160.61 g/mol
Exact mass: 159.9750 Da
logP: 2.60Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% of notifiers
H332 Harmful if inhaled80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

34730-20-6

SMILES

CC(=O)C1=CC(=CS1)Cl

InChIKey

FKESGQASARHBDC-UHFFFAOYSA-N

InChI

InChI=1S/C6H5ClOS/c1-4(8)6-2-5(7)3-9-6/h2-3H,1H3

Weigh it out

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

Work with 2-Acetyl-4-chlorothiophene

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-Acetyl-4-methylthiophene13679-73-758 % similar 1-(4-Bromo-2-thienyl)ethan-1-one7209-11-256 % similar 3',5'-Dichloroacetophenone14401-72-048 % similar 1-(3-Chlorophenyl)ethanone99-02-544 % similar P-Chloroacetophenone99-91-244 % similar 2-Acetylthiophene88-15-342 % similar 2',4'-Dichloroacetophenone2234-16-442 % similar 1-(2,5-Dichlorophenyl)ethanone2476-37-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Thiopheneacetyl chloride39098-97-0 3-Methylthiophene-2-carbonyl chloride61341-26-2 2-Acetyl-5-chlorothiophene6310-09-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook