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

Hazards

Warning
Irritant (GHS07)

Aggregated from 10 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

4'-Fluoro-3'-(trifluoromethyl)acetophenone208173-24-465 % similar 4'-Hydroxy-3'-(trifluoromethyl)acetophenone149105-11-363 % similar 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-663 % similar 3′,4′-Dichloroacetophenone2642-63-962 % similar 1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethanone237761-81-861 % similar 4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-260 % similar 4'-Chloro-3'-fluoroacetophenone151945-84-559 % similar 1-(4-Chloro-3-methylphenyl)ethanone37074-39-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2'-Chloro-5'-(trifluoromethyl)acetophenone71648-45-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook