4,4,4-Trifluorobutan-2-one

C₄H₅F₃OCAS 2366-70-3126.08 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₄H₅F₃O
Molar mass: 126.08 g/mol
Exact mass: 126.0292 Da
logP: 1.53Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H224 Extremely flammable liquid and vapor10% of notifiers
H225 Highly Flammable liquid and vapor10% of notifiers
H226 Flammable liquid and vapor70% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation90% of notifiers
H335 May cause respiratory irritation90% of notifiers

Aggregated from 10 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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

2366-70-3

SMILES

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

InChIKey

BTXXTMOWISPQSJ-UHFFFAOYSA-N

InChI

InChI=1S/C4H5F3O/c1-3(8)2-4(5,6)7/h2H2,1H3

Weigh it out

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

Work with 4,4,4-Trifluorobutan-2-one

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-Dimethyl-2-pentanone590-50-152 % similar 2-Methyl-2-pentanol-4-one123-42-246 % similar 4-Mercapto-4-methyl-2-pentanone19872-52-746 % similar 4-Amino-4-methyl-2-pentanone625-04-746 % similar 3,3,3-Trifluoropropionic acid2516-99-646 % similar 1,1,1-Trifluoroacetylacetone367-57-744 % similar Fluoroacetone430-51-343 % similar 4-Methoxy-4-methyl-2-pentanone107-70-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1,1-Trifluorobutan-2-one381-88-4 Fluroxene406-90-6 4,4,4-Trifluoro-2-buten-1-ol674-53-3

Elsewhere

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