chempirical

4'-Chloro-3'-(trifluoromethyl)acetophenone

C9H6ClF3OCAS 129825-11-2222.59 g/mol

Open in Covalent MOL file
OClFFF
Alkyl halideAryl halideKetone

Properties

Molecular formula
C9H6ClF3O
Molar mass
222.59 g/mol
Exact mass
222.0059 Da
logP
3.56Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
129825-11-2
SMILES
CC(=O)C1=CC(=C(C=C1)Cl)C(F)(F)F
InChIKey
UYNMUXTXDHJBEN-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3

Weigh it out

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

Work with 4'-Chloro-3'-(trifluoromethyl)acetophenone

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

3′,4′-Dichloroacetophenone2642-63-962 % similar 1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethanone237761-81-861 % similar 1-(4-Chloro-3-methylphenyl)ethanone37074-39-857 % similar 1-(3-Chloro-4-fluorophenyl)ethanone2923-66-255 % similar 3′-(Trifluoromethyl)acetophenone349-76-855 % similar 4-(Trifluoromethyl)acetophenone709-63-753 % similar 1-[2-(Trifluoromethyl)phenyl]ethanone17408-14-951 % similar 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]ethanone175205-88-651 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook