1-(3,4-difluorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 98213
• Molecular Formular: C8H3F5O
• Molecular Mass: 210.100836
• Monoisotopic Mass: 210.01040582
• SMILES: O=C(c1cc(c(cc1)F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H3F5O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3H
• InChIKey: WEKSIOBQIQXAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 2,2,2,3',4'-Pentafluoroacetophenone; 2,2,2,3′,4′-Pentafluoroacetophenone; 2,2,2,3′,4′-五氟苯乙酮

Database IDs

• CAS Number: 302912-28-3
• MDL Number: MFCD01319992
• PubChem SID: 24873761; 162084665
• PubChem CID: 3664840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9486258
• LogD (pH = 7.4): 2.9486258
• Log P: 2.9486258
• Molar Refractivity: 37.9038 cm^3
• Polarizability: 13.368046 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.464 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4375(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: F2C6H3COCF3

DETAILS

Sigma Aldrich - 514624

Packaging
1 g in glass bottle