2-(2,2,3,3,4,4,4-heptafluorobutyl)oxirane

• ChemBase ID: 97355
• Molecular Formular: C6H5F7O
• Molecular Mass: 226.0921224
• Monoisotopic Mass: 226.02286232
• SMILES: O1C(C1)CC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(CC1OC1)F
• InChI: InChI=1S/C6H5F7O/c7-4(8,1-3-2-14-3)5(9,10)6(11,12)13/h3H,1-2H2
• InChIKey: YXNWXQYDINSHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3,4,4,4-heptafluorobutyl)oxirane
• IUPAC Traditional name: 2-(2,2,3,3,4,4,4-heptafluorobutyl)oxirane
• Synonyms: (2,2,3,3,4,4,4-Heptafluorobutyl)oxirane; 4,4,5,5,6,6,6-Heptafluoro-1,2-epoxyhexane; 1H,1H-Heptafluorobutyl epoxide 97%; (2,2,3,3,4,4,4-七氟丁基)环氧乙烷

Database IDs

• CAS Number: 1765-92-0
• MDL Number: MFCD00155825
• PubChem SID: 162083965
• PubChem CID: 2774886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6394763
• LogD (pH = 7.4): 2.6394763
• Log P: 2.6394763
• Molar Refractivity: 29.9516 cm^3
• Polarizability: 11.536333 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-109°C/720mm; 111 °C(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 1.462 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.318(lit.)

Safety Information

• Storage Warning: Irritant
• 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: 96%
• Empirical Formula (Hill Notation): C6H5F7O