1-(pentafluorophenyl)ethan-1-one

• ChemBase ID: 98359
• Molecular Formular: C8H3F5O
• Molecular Mass: 210.100836
• Monoisotopic Mass: 210.01040582
• SMILES: O=C(c1c(c(c(c(c1F)F)F)F)F)C
• Canonical SMILES: Fc1c(F)c(C(=O)C)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3
• InChIKey: FBGHCYZBCMDEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentafluorophenyl)ethan-1-one
• IUPAC Traditional name: pentafluoroacetophenone
• Synonyms: 2′,3′,4′,5′,6′-Pentafluoroacetophenone; 1-(Pentafluorophenyl)ethan-1-one; 1-(Perfluorophenyl)ethan-1-one; 2',3',4',5',6'-Pentafluoroacetophenone 97%; 2',3',4',5',6'-Pentafluoroacetophenone; 2′,3′,4′,5′,6′-五氟苯乙酮; 2',3',4',5',6'-五氟苯乙酮

Database IDs

• CAS Number: 652-29-9
• EC Number: 211-487-6
• MDL Number: MFCD00000296
• Beilstein Number: 2053225
• PubChem SID: 162084797; 24851783
• PubChem CID: 69546

CALCULATED PROPERTIES

• Acid pKa: 14.171274
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2444031
• LogD (pH = 7.4): 2.244403
• Log P: 2.2444031
• Molar Refractivity: 37.5428 cm^3
• Polarizability: 13.281697 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131 °C(lit.); 130-131°C; 130-133°C
• Flash Point: 150.8 °F; 65°C(149°F); 66 °C; 66°C
• Density: 1.476; 1.476 g/mL at 25 °C(lit.)
• Refractive Index: 1.4366; n20/D 1.4366(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6F5COCH3

DETAILS

Sigma Aldrich - 196673

Packaging
10 g in glass bottle