1,1,1-Trifluoroacetylacetone

C₅H₅F₃O₂CAS 367-57-7154.09 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₅H₅F₃O₂
Molar mass: 154.09 g/mol
Exact mass: 154.0242 Da
Density: 1.27 g/mL
Boiling point: 106 °C
logP: 1.10Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.2% of notifiers
H315 Causes skin irritation13.7% of notifiers
H319 Causes serious eye irritation13.7% of notifiers
H332 Harmful if inhaled90.2% of notifiers
H335 May cause respiratory irritation11.8% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

367-57-7

SMILES

CC(=O)CC(=O)C(F)(F)F

InChIKey

SHXHPUAKLCCLDV-UHFFFAOYSA-N

InChI

InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3

Weigh it out

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

Names and synonyms

6 names

2,4-Pentanedione, 1,1,1-trifluoro-
1,1,1-Trifluoro-2,4-pentanedione
1,1,1-(Trifluoroacetyl)acetone
(Trifluoroacetyl)acetone
NSC 9455
1,1,1-Trifluoroacetylacetonate

Work with 1,1,1-Trifluoroacetylacetone

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

Hexafluoroacetylacetone1522-22-164 % similar 1-Chloro-1,1-difluoro-2,4-pentanedione2375-76-061 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-458 % similar 5,5,6,6,7,7,7-Heptafluoroheptane-2,4-dione356-30-955 % similar Acetylacetone123-54-650 % similar 1,1,1-Trifluorobutan-2-one381-88-450 % similar Methyl 4,4,4-trifluoroacetoacetate83643-84-950 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Trifluoromethylvinyl acetate2247-91-8 1-(Trifluoromethyl)cyclopropanecarboxylic acid277756-46-4 Allyl trifluoroacetate383-67-5 2,2,2-Trifluoroethyl acrylate407-47-6 4,4,4-Trifluoro-3-methyl-2-butenoic acid69056-67-3 Methyl 4,4,4-trifluorocrotonate85694-31-1

Elsewhere

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