CAS 431-35-6|3-bromo-1,1,1-trifluoropropan-2-one|3-Bromo-1,1,1-trifluoroacetone|3-bromo-1,1,1-trifluoropropan-2-one|3-溴-1,1,1-三氟丙酮|3-Bromo-1,1,1-trifluoroacetone|3-Bromo-1,1,1-trifluoropropan-2...

General Information

Structure

Molecular Formula

C₃H₂BrF₃O

Molecular Mass

190.9465896

Exact Mass

189.92411134

Charge

InChI

InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2

InChIKey

ONZQYZKCUHFORE-UHFFFAOYSA-N

Canonic Smiles

BrCC(=O)C(F)(F)F

Isomeric Smiles

BrCC(=O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

11.308105

H Acceptors

H Donor

LogD (pH = 5.5)

1.9614469

LogD (pH = 7.4)

1.961394

Log P

1.9614475

Molar Refractivity

24.9417

Polarizability

9.464424

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-bromo-1,1,1-trifluoropropan-2-one

Synonyms

3-Bromo-1,1,1-trifluoroacetone3-Bromo-1,1,1-trifluoroacetone3-溴-1,1,1-三氟丙酮3-Bromo-1,1,1-trifluoropropan-2-one3-Bromo-1,1,1-trifluoroacetone 98%3-Bromo-2-oxo-1,1,1-trifluoropropane1-Bromo-3,3,3-trifluoro-2-propanone3-Bromo-1,1,1-trifluoropropan-2-one3-BroMo-1,1,1-trifluoro-2-propanone3-Bromo-1,1,1-trifluoroacetone1-Bromo-3,3,3-trifluoroacetone1-溴-3,3

IUPAC Traditional name

3-bromo-1,1,1-trifluoropropan-2-one

Names and Identifiers

Registration numbers

Beilstein Number

MDL Number

CAS Number

EC Number

PubChem CID

PubChem SID

1609697742485114024863276

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

374059

Packaging
5 g in ampule

Molecule Details

References

PubChem Literature

From Data Sources

• The oxime is readily converted with base to the highly reactive species 1,1,1-trifluoro-2-nitroso-2-propene, which undergoes hetero-Diels-Alder reactions, e.g. with cyclopentadiene or indole to give fused oxazolines. The indole adduct rearomatizes to give 1-(3-indolyl)-3,3,3-trifluoroacetoxime: J. Org. Chem., 57, 339 (1992).

• A novel reductive olefination reaction with aldehydes, mediated by Ti(O-i-Pr)₄ and PPh₃, provides a one-pot synthesis of trifluoromethylated trans-allylic alcohols: Chem. Commun., 2195 (1998):