1,1,1-Trichloroacetone

C3H3Cl3OCAS 918-00-3161.41 g/mol

Open in Covalent MOL file
OClClCl
Alkyl halideKetone

Properties

Molecular formula
C3H3Cl3O
Molar mass
161.41 g/mol
Exact mass
159.9249 Da
Density
1.4389 g/mL (at 17.1 °C)
Boiling point
149 °C
logP
1.95Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
918-00-3
SMILES
CC(=O)C(Cl)(Cl)Cl
InChIKey
SMZHKGXSEAGRTI-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3

Weigh it out

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Names and synonyms

6 names
  • 2-Propanone, 1,1,1-trichloro-
  • 1,1,1-Trichloro-2-propanone
  • α,α,α-Trichloroacetone
  • 1,1,1-Trichloropropanone
  • Trichloromethyl methyl ketone
  • NSC 2645

Work with 1,1,1-Trichloroacetone

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

Pinacolone75-97-845 % similar Trifluoroacetone421-50-143 % similar Hexachloroacetone116-16-542 % similar 3-Hydroxy-3-methyl-2-butanone115-22-039 % similar 1-(1-Methylcyclopropyl)ethanone1567-75-539 % similar Trichloroacetyl chloride76-02-838 % similar Methyl trichloroacetate598-99-238 % similar Trichloroacetic anhydride4124-31-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1,3-Trichloroacetone921-03-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia