chempirical

1-(3-Chloro-2-fluorophenyl)ethan-1-one

C8H6ClFOCAS 161957-59-1172.58 g/mol

Open in Covalent MOL file
OClF
Aryl halideKetone

Properties

Molecular formula
C8H6ClFO
Molar mass
172.58 g/mol
Exact mass
172.0091 Da
logP
2.68Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
161957-59-1
SMILES
CC(=O)C1=C(C(=CC=C1)Cl)F
InChIKey
ZHDLNEIXOUIAQO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClFO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names
  • 3'-Chloro-2'-fluoroacetophenone

Work with 1-(3-Chloro-2-fluorophenyl)ethan-1-one

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′-Chloroacetophenone2142-68-967 % similar 2',3'-Difluoroacetophenone18355-80-166 % similar 1-(3-Bromo-2-fluorophenyl)ethanone161957-61-564 % similar 1-(2,3-Dichlorophenyl)ethanone56041-57-763 % similar 3-Chloro-2-fluorobenzamide104326-94-559 % similar 3-Chloro-2-fluorobenzoic acid161957-55-759 % similar 1-[2-Fluoro-3-(trifluoromethyl)phenyl]ethan-1-one207853-63-258 % similar 1-(2-Chloro-4-fluorophenyl)ethanone700-35-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-6-fluoro-3-methylbenzaldehyde104451-99-2 4'-Chloro-3'-fluoroacetophenone151945-84-5 1-(4-Chloro-2-fluorophenyl)ethanone175711-83-8 5-Fluoro-2-methylbenzoyl chloride21900-39-0 6-Chloro-2-fluoro-3-methylbenzaldehyde286474-59-7 1-(3-Chloro-4-fluorophenyl)ethanone2923-66-2 1-(2-Chloro-5-fluorophenyl)ethanone2965-16-4 2-Fluorobenzeneacetyl chloride451-81-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook