chempirical

Rosephenone

C10H9Cl3O2CAS 90-17-5267.53 g/mol

Open in Covalent MOL file
OOClClCl
Alkyl halideEster

Properties

Molecular formula
C10H9Cl3O2
Molar mass
267.53 g/mol
Exact mass
265.9668 Da
Melting point
89 °C
logP
3.66Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
90-17-5
SMILES
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
InChIKey
JKRWZLOCPLZZEI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3

Weigh it out

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

Names and synonyms

15 names · show all
  • Benzenemethanol, α-(trichloromethyl)-, 1-acetate
  • Benzyl alcohol, α-(trichloromethyl)-, acetate
  • Benzenemethanol, α-(trichloromethyl)-, acetate
  • Rosacetol
  • (Trichloromethyl)phenylcarbinyl acetate
  • Rosetone
  • (±)-α-(Trichloromethyl)benzyl acetate
  • Rosone
  • α-(Trichloromethyl)benzyl acetate
  • 2,2,2-Trichloro-1-phenylethyl acetate
  • NSC 165582
  • 2-Acetoxy-1,1,1-trichloro-2-phenylethane
  • Crystal rose
  • Rosacetate
  • Rosinol cryst

Work with Rosephenone

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

Phenylmethanediol diacetate581-55-559 % similar 1-Phenylethyl acetate93-92-556 % similar O-Acetylmandeloyl chloride1638-63-754 % similar (-)-O-Acetylmandelic acid51019-43-350 % similar O-Acetylmandelic acid5438-68-650 % similar Rel-(3R,4S)-3-(acetyloxy)-4-phenyl-2-azetidinone133066-59-845 % similar 1-Phenyl-2-propanol acetate2114-33-244 % similar Phenyl acetate122-79-242 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook