1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one

• ChemBase ID: 6452
• Molecular Formular: C11H8F6O
• Molecular Mass: 270.1710392
• Monoisotopic Mass: 270.0479342
• SMILES: c1(cc(cc(c1)C(=O)CC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
• InChIKey: VLRWCHKOSBUGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 3',5'-Bis(trifluoromethyl)propiophenone; 3',5'-Bis(trifluoromethyl)propiophenone 98%; 3',5'-Bis(trifluoromethyl)propiophenone; 3,5-二(三氟甲基)苯丙酮

Database IDs

• CAS Number: 85068-34-4
• EC Number: 285-296-1
• MDL Number: MFCD00009911
• Beilstein Number: 7484754
• PubChem SID: 160969759
• PubChem CID: 522825

CALCULATED PROPERTIES

• Acid pKa: 16.415403
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.987126
• LogD (pH = 7.4): 3.987126
• Log P: 3.987126
• Molar Refractivity: 53.0351 cm^3
• Polarizability: 18.634651 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/7mm; 72°C/7mm
• Flash Point: 76°C; 76°C(168°F)
• Density: 1.379
• Refractive Index: 1.424; 1.4245; 1.4280

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%