CAS 350-92-5|1,1,1-trifluoro-3-phenylpropan-2-one|1,1,1-trifluoro-3-phenylpropan-2-one|3-Phenyl-1,1,1-trifluoropropan-2-one|3-Phenyl-1,1,1-trifluoropropan-2-one 98%|1,1,1-Trifluoro-3-phenyl-2-propan...

General Information

Structure

Molecular Formula

C₉H₇F₃O

Molecular Mass

188.1464896

Exact Mass

188.0448995

Charge

InChI

InChI=1S/C9H7F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

IAJKTOIWQHTZOS-UHFFFAOYSA-N

Canonic Smiles

O=C(C(F)(F)F)Cc1ccccc1

Isomeric Smiles

C(C(=O)C(F)(F)F)c1ccccc1

Calculated Properties

JChem

Acid pKa

9.270395

H Acceptors

H Donor

LogD (pH = 5.5)

3.0728745

LogD (pH = 7.4)

3.067138

Log P

3.0729482

Molar Refractivity

41.9269

Polarizability

15.277201

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1,1,1-trifluoro-3-phenylpropan-2-one

IUPAC name

1,1,1-trifluoro-3-phenylpropan-2-one

Synonyms

3-Phenyl-1,1,1-trifluoropropan-2-one3-Phenyl-1,1,1-trifluoropropan-2-one 98%1,1,1-Trifluoro-3-phenyl-2-propanone1,1,1-Trifluoro-3-phenyl-2-propanone3-Phenyl-1,1,1-trifluoroacetoneBenzyl trifluoromethyl ketone3-苯基-1,1,1-三氟丙酮1,1,1-三氟-3-苯基-2-丙酮1,1,1-trifluoro-3-phenylpropan-2-one

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

Beilstein Number

PubChem CID