2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 97318
• Molecular Formular: C9H4F6O
• Molecular Mass: 242.1178792
• Monoisotopic Mass: 242.01663407
• SMILES: O=C(c1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-3-1-5(2-4-6)7(16)9(13,14)15/h1-4H
• InChIKey: ZERSWRKHUIMRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2,2,2-Trifluoro-4′-(trifluoromethyl)acetophenone; 2,2,2-Trifluoro-4'-(trifluoromethyl)acetophenone 98%; 2,2,2-三氟-4′-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 74853-66-0
• MDL Number: MFCD00061276
• PubChem SID: 162083928
• PubChem CID: 144683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5410705
• LogD (pH = 7.4): 3.5410705
• Log P: 3.5410705
• Molar Refractivity: 43.4447 cm^3
• Polarizability: 15.171169 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-65°C/15mm
• Flash Point: 132.8 °F; 55°C; 56 °C
• Refractive Index: 1.415

Safety Information

• Storage Warning: Irritant/Lachrymator
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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: 97%
• Empirical Formula (Hill Notation): C9H4F6O