octafluorobutan-2-one

• ChemBase ID: 96889
• Molecular Formular: C4F8O
• Molecular Mass: 216.0294256
• Monoisotopic Mass: 215.98214038
• SMILES: O=C(C(C(F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4F8O/c5-2(6,4(10,11)12)1(13)3(7,8)9
• InChIKey: QJPLLYVRTUXAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octafluorobutan-2-one
• IUPAC Traditional name: octafluorobutan-2-one
• Synonyms: Perfluoro-2-butanone; Octafluoro-2-butanone; Octafluorobutan-2-one; 1,1,1,3,3,4,4,4-Octafluorobutan-2-one; Perfluorobutan-2-one; 全氟-2-丁酮; 八氟-2-丁酮

Database IDs

• CAS Number: 337-20-2
• MDL Number: MFCD00216737
• Beilstein Number: 1790282
• PubChem SID: 24864329; 162083533
• PubChem CID: 3429852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0715797
• LogD (pH = 7.4): 3.0715797
• Log P: 3.0715797
• Molar Refractivity: 22.8832 cm^3
• Polarizability: 8.5727215 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -126 °C(lit.); -126°C
• Boiling Point: -0.5 to 0°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1956
• German water hazard class: 3
• Hazard Class: 2.2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS04; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H280-H315-H319-H330-H335
• GHS Precautionary statements: P260-P284-P305 + P351 + P338-P310-P410 + P403
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1956 2.2

Product Information

• Linear Formula: CF3CF2COCF3

DETAILS

Apollo Scientific Ltd - PC3544

Cylinder - 1/4'' NPT connection

Sigma Aldrich - 390313

Packaging
5 g in Sure-Pac™
Application
Reactant involved in synthesis of 2,3-bis(perfluoroalkyl)quinoxalines1