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

• ChemBase ID: 7009
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: C(C(=O)C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(C(F)(F)F)Cc1ccccc1
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-phenylpropan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-phenylpropan-2-one
• Synonyms: 3-Phenyl-1,1,1-trifluoropropan-2-one; 3-Phenyl-1,1,1-trifluoropropan-2-one 98%; 1,1,1-Trifluoro-3-phenyl-2-propanone; Benzyl trifluoromethyl ketone; 1,1,1-Trifluoro-3-phenyl-2-propanone; 3-Phenyl-1,1,1-trifluoroacetone; 1,1,1-trifluoro-3-phenylpropan-2-one; 1,1,1-三氟-3-苯基-2-丙酮; 3-苯基-1,1,1-三氟丙酮

Database IDs

• CAS Number: 350-92-5
• MDL Number: MFCD00068171
• Beilstein Number: 2614467
• PubChem SID: 160970316; 24865927
• PubChem CID: 222958

CALCULATED PROPERTIES

• Acid pKa: 9.270395
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0728745
• LogD (pH = 7.4): 3.067138
• Log P: 3.0729482
• Molar Refractivity: 41.9269 cm^3
• Polarizability: 15.277201 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-52 °C/2 mmHg(lit.); 51-52°C/2mm; 51-52°C/2mm
• Flash Point: 33 °C; 91.4 °F
• Density: 1.22; 1.22 g/mL at 25 °C(lit.); 1.220
• Refractive Index: 1.447; 1.4470; n20/D 1.444(lit.)
• Hydrophobicity(logP): 1.989

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; 36/37/38
• Safety Statements: 16; 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: C6H5CH2COCF3

DETAILS

Sigma Aldrich - 416789

Packaging
5 g in glass bottle