4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione

C₁₁H₉F₃O₂CAS 720-94-5230.19 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₁₁H₉F₃O₂
Molar mass: 230.19 g/mol
Exact mass: 230.0555 Da
Melting point: 44–45 °C
logP: 2.70Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed40% of notifiers
H315 Causes skin irritation60% of notifiers
H317 May cause an allergic skin reaction40% of notifiers
H318 Causes serious eye damage40% of notifiers
H319 Causes serious eye irritation60% of notifiers
H335 May cause respiratory irritation60% of notifiers
H400 Very toxic to aquatic life40% of notifiers
H410 Very toxic to aquatic life with long lasting effects20% of notifiers
H411 Toxic to aquatic life with long lasting effects20% of notifiers
H412 Harmful to aquatic life with long lasting effects20% 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, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

720-94-5

SMILES

Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1

InChIKey

WRZMHTIRFOFFPY-UHFFFAOYSA-N

InChI

InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

10 names

1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione
1,3-Butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-
1,3-Butanedione, 4,4,4-trifluoro-1-p-tolyl-
4,4,4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione
1,1,1-Trifluoro-4-(4-methylphenyl)-2,4-butanedione
4-(4-Methylphenyl)-1,1,1-trifluorobutane-2,4-dione
(4-Methylbenzoyl)trifluoroacetone
4-Methyl-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene
4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione
4,4,4-Trifluoro-1-(p-tolyl)butan-1,3-dione

Work with 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione

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

4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-768 % similar 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione18931-60-767 % similar 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione893-33-457 % similar 4-(Trifluoroacetyl)toluene394-59-254 % similar 4′-Methylpropiophenone5337-93-951 % similar 2-Chloro-1-(4-methylphenyl)ethanone4209-24-950 % similar 2-Bromo-4'-methylacetophenone619-41-050 % similar 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-349 % similar

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

Elsewhere

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