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

• ChemBase ID: 6451
• Molecular Formular: C10H6F6O
• Molecular Mass: 256.1444592
• Monoisotopic Mass: 256.03228413
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: CC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3
• InChIKey: MCYCSIKSZLARBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]ethanone
• Synonyms: 3',5'-Bis(trifluoromethyl)acetophenone; 1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-one; 5-Acetyl-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene; 3',5'-Bis(trifluoromethyl)acetophenone 98%; 3',5'-Bis(trifluoromethyl)acetophenone; 1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one; 1-(3,5-Bis(trifluoroMethyl)phenyl)ethanone; 1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one; 3′,5′-Bis(trifluoromethyl)acetophenone; 3',5'--双(三氟甲基)苯乙酮; 3′,5′-双(三氟甲基)苯乙酮

Database IDs

• CAS Number: 30071-93-3
• EC Number: 250-023-7
• MDL Number: MFCD00009910
• Beilstein Number: 2384789
• PubChem SID: 160969758; 24855965
• PubChem CID: 121616

CALCULATED PROPERTIES

• Acid pKa: 15.82855
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2865903
• LogD (pH = 7.4): 3.2865903
• Log P: 3.2865903
• Molar Refractivity: 48.4082 cm^3
• Polarizability: 16.891235 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Boiling Point: 85°C/8mm; 85°C/8mm
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.422; 1.422 g/mL at 25 °C(lit.)
• Refractive Index: 1.4221; 1.4230; n20/D 1.4221(lit.)
• Hydrophobicity(logP): 3.526

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CF3)2C6H3COCH3

DETAILS

Sigma Aldrich - 263362

Packaging
1, 5 g in glass bottle