Trifluoroacetone
Properties
- Molecular formula
- C3H3F3O
- Molar mass
- 112.05 g/mol
- Exact mass
- 112.0136 Da
- Density
- 1.28 g/mL
- Boiling point
- 22 °C
- logP
- 1.14Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H224 Extremely flammable liquid and vapor100% of notifiers
- H314 Causes severe skin burns and eye damage70% of notifiers
- H315 Causes skin irritation30% of notifiers
- H318 Causes serious eye damage68.8% of notifiers
- H319 Causes serious eye irritation30.6% of notifiers
- H335 May cause respiratory irritation29.4% of notifiers
- H412 Harmful to aquatic life with long lasting effects69.4% of notifiers
Aggregated from 160 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
421-50-1SMILES
CC(=O)C(F)(F)FInChIKey
FHUDAMLDXFJHJE-UHFFFAOYSA-NInChI
InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 2-Propanone, 1,1,1-trifluoro-
- 1,1,1-Trifluoro-2-propanone
- 1,1,1-Trifluoroacetone
- Trifluoromethyl methyl ketone
- Methyl trifluoromethyl ketone
- 3,3,3-Trifluoroacetone
- α,α,α-Trifluoroacetone
- NSC 66412
Work with Trifluoroacetone
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
Hexafluoroacetone684-16-250 % similar
Pinacolone75-97-845 % similar
3,3,4,4,5,5,5-Heptafluoro-2-pentanone355-17-944 % similar
Hexafluoroacetone trihydrate34202-69-243 % similar
1,1,1-Trichloroacetone918-00-343 % similar
Methyl perfluorobutyl ketone678-18-242 % similar
3,3,4,5,5,5-Hexafluoropentan-2-one60249-67-441 % similar
3-Hydroxy-3-methyl-2-butanone115-22-039 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.