Isopropyl 4,4,4-trifluoroacetoacetate

C7H9F3O3CAS 175230-50-9198.14 g/mol

Open in Covalent MOL file
OOOFFF
Alkyl halideEsterKetone

Properties

Molecular formula
C7H9F3O3
Molar mass
198.14 g/mol
Exact mass
198.0504 Da
logP
1.46Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 5 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
175230-50-9
SMILES
CC(C)OC(=O)CC(=O)C(F)(F)F
InChIKey
XLBGYZLICFMDDS-UHFFFAOYSA-N
InChI
InChI=1S/C7H9F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4H,3H2,1-2H3

Weigh it out

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

Work with Isopropyl 4,4,4-trifluoroacetoacetate

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

Diisopropyl malonate13195-64-761 % similar Methyl 4,4,4-trifluoroacetoacetate83643-84-959 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-656 % similar Isopropyl acetoacetate542-08-552 % similar Hexafluoroacetylacetone1522-22-150 % similar Isopropyl trifluoroacetate400-38-450 % similar Diisopropyl succinate924-88-950 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-methyl-4,4,4-trifluoroacetoacetate344-00-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook