4,4,4-Trifluoro-1-phenyl-1,3-butanedione
Properties
- Molecular formula
- C10H7F3O2
- Molar mass
- 216.16 g/mol
- Exact mass
- 216.0398 Da
- Melting point
- 39–40.5 °C
- Boiling point
- 224 °C
- logP
- 2.39Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Warning
- H302 Harmful if swallowed40% of notifiers
- H312 Harmful in contact with skin40% of notifiers
- H315 Causes skin irritation80% of notifiers
- H319 Causes serious eye irritation80% of notifiers
- H332 Harmful if inhaled40% of notifiers
- H335 May cause respiratory irritation80% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
326-06-7SMILES
O=C(CC(=O)C(F)(F)F)c1ccccc1InChIKey
VVXLFFIFNVKFBD-UHFFFAOYSA-NInChI
InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
16 names · show all
- 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-
- 3-Benzoyl-1,1,1-trifluoroacetone
- 1-Phenyl-4,4,4-trifluoro-1,3-butanedione
- Benzoyl(trifluoroacetyl)methane
- ω-(Trifluoroacetyl)acetophenone
- 1,1,1-Trifluoro-4-phenyl-2,4-butanedione
- 1-Phenyl-3-(trifluoromethyl)propane-1,3-dione
- 1-Benzoyl-3,3,3-trifluoro-2-propanone
- 4-Phenyl-1,1,1-trifluorobutane-2,4-dione
- 1-Benzoyl-3,3,3-trifluoroacetone
- Benzoyl-1,1,1-trifluoroacetone
- NSC 405720
- NSC 42628
- 1,1,1-Trifluoro-3-phenylpropane-1,3-dione
- 4,4,4-Trifluoro-1-phenylbutan-1,3-dione
- BTA
Work with 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
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-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione18931-60-768 % similar
4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione720-94-568 % similar
4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione893-33-467 % similar
Dibenzoylmethane120-46-761 % similar
4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione326-90-957 % similar
Thenoyltrifluoroacetone326-91-057 % similar
1,1,1-Trifluoro-3-phenyl-2-propanone350-92-555 % similar
Hexafluoroacetylacetone1522-22-150 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds