2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone

C9H6BrF3OCAS 2003-10-3267.05 g/mol

Open in Covalent MOL file
OBrFFF
Alkyl halideKetone

Properties

Molecular formula
C9H6BrF3O
Molar mass
267.05 g/mol
Exact mass
265.9554 Da
Boiling point
85–90 °C (at 1.2 Torr)
logP
3.28Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number
2003-10-3
SMILES
O=C(CBr)c1cccc(C(F)(F)F)c1
InChIKey
TZIYNLSEBAYCBZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2

Weigh it out

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

Names and synonyms

11 names
  • Ethanone, 2-bromo-1-[3-(trifluoromethyl)phenyl]-
  • Acetophenone, 2-bromo-3′-(trifluoromethyl)-
  • α-Bromo-3′-(trifluoromethyl)acetophenone
  • 2-Bromo-3′-(trifluoromethyl)acetophenone
  • m-(Trifluoromethyl)phenacyl bromide
  • 3-(Trifluoromethyl)phenacyl bromide
  • α-Bromo-m-(trifluoromethyl)acetophenone
  • α-Bromo-3-(trifluoromethyl)acetophenone
  • 2-Bromo-1-(3-trifluoromethylphenyl)ethanone
  • 2-Bromo-1-(3-trifluoromethylphenyl)-1-ethanone
  • 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethan-1-one

Work with 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone

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',5'-Bis(trifluoromethyl)-2-bromoacetophenone131805-94-271 % similar 3'-(Trifluoromethyl)propiophenone1533-03-568 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-563 % similar 3-Fluorophenacyl bromide53631-18-861 % similar 3,3'-Bis(trifluoromethyl)benzophenone1868-00-460 % similar 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone128306-96-760 % similar 3-Bromophenacyl bromide18523-22-358 % similar Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-4'-(trifluoromethyl)acetophenone383-53-9 2-(Trifluoromethyl)phenacyl bromide54109-16-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook