3-Bromo-1,1,1-trifluoro-2-butanone

C₄H₄BrF₃OCAS 382-01-4204.97 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₄H₄BrF₃O
Molar mass: 204.97 g/mol
Exact mass: 203.9398 Da
Density: 1.6303 g/mL (at 25 °C)
Boiling point: 93 °C
logP: 1.90Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Identifiers

CAS number

382-01-4

SMILES

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

InChIKey

MHSGADWWPRDQNH-UHFFFAOYSA-N

InChI

InChI=1S/C4H4BrF3O/c1-2(5)3(9)4(6,7)8/h2H,1H3

Weigh it out

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

Names and synonyms

2 names

2-Butanone, 3-bromo-1,1,1-trifluoro-
1,1,1-Trifluoro-3-bromobutan-2-one

Work with 3-Bromo-1,1,1-trifluoro-2-butanone

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

2-Bromopropionyl bromide563-76-841 % similar 3-Bromo-2-butanone814-75-541 % similar (2S)-2-Bromopropanoic acid32644-15-839 % similar 2-Bromopropionic acid598-72-139 % similar 2-Bromopropanoyl chloride7148-74-539 % similar 1,1-Dimethylethyl 2-bromopropanoate39149-80-938 % similar Ethyl 2-bromopropionate535-11-538 % similar Methyl 2-bromopropanoate5445-17-037 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook