chempirical

3'-(Trifluoromethyl)acetophenone

C9H7F3OCAS 349-76-8188.15 g/mol

Open in Covalent MOL file
OFFF
Alkyl halideKetone

Properties

Molecular formula
C9H7F3O
Molar mass
188.15 g/mol
Exact mass
188.0449 Da
Boiling point
199 °C
logP
2.91Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 87 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
349-76-8
SMILES
CC(=O)c1cccc(C(F)(F)F)c1
InChIKey
ABXGMGUHGLQMAW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3

Weigh it out

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

Names and synonyms

14 names · show all
  • 3′-(Trifluoromethyl)acetophenone
  • Ethanone, 1-[3-(trifluoromethyl)phenyl]-
  • Acetophenone, 3′-(trifluoromethyl)-
  • 1-[3-(Trifluoromethyl)phenyl]ethanone
  • m-(Trifluoromethyl)acetophenone
  • 1-[3-(Trifluoromethyl)phenyl]-1-ethanone
  • m-Trifluoromethylphenyl methyl ketone
  • NSC 59177
  • NSC 81888
  • 1-[5-(Trifluoromethyl)phenyl]ethanone
  • 3-Trifluoromethylphenyl methyl ketone
  • 3-Trifluoromethyl-1-acetylbenzene
  • Methyl 3-trifluoromethylphenyl ketone
  • 3-Acetylbenzotrifluoride

Work with 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(3,5-Bis(trifluoromethyl)phenyl)ethan-1-one30071-93-368 % similar 3,3'-Bis(trifluoromethyl)benzophenone1868-00-466 % similar 1,3-Diacetylbenzene6781-42-662 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-462 % similar 3-(Trifluoromethyl)benzoyl chloride2251-65-260 % similar 3-(Trifluoromethyl)benzoic acid454-92-260 % similar 3-(Trifluoromethyl)benzophenone728-81-460 % similar 3'-(Trifluoromethyl)propiophenone1533-03-559 % similar

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

Same formula

2'-(Trifluoromethyl)acetophenone17408-14-9 1,1,1-Trifluoro-3-phenyl-2-propanone350-92-5 4-(Trifluoroacetyl)toluene394-59-2 1-(4-(Trifluoromethyl)phenyl)ethan-1-one709-63-7 2-Methyl-3-(trifluoromethyl)benzaldehyde878001-20-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook