2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]methyl}oxirane

• ChemBase ID: 97439
• Molecular Formular: C12H8F16O2
• Molecular Mass: 488.1651712
• Monoisotopic Mass: 488.02688102
• SMILES: O(CC(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)(F)F)CC1CO1
• Canonical SMILES: FC(C(C(C(C(C(C(C(COCC1CO1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H8F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)3-29-1-4-2-30-4/h4-5H,1-3H2
• InChIKey: AVKVPTNDWAGIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]methyl}oxirane
• Synonyms: Glycidyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl ether; 2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoronon-1-yl)oxy]methyl}oxirane; 3-[(1H,1H,9H-Perfluoronon-1-yl)oxy]-1,2-propenoxide 97%; 缩水甘油醚十六氟壬基醚

Database IDs

• CAS Number: 125370-60-7
• MDL Number: MFCD00236091
• PubChem SID: 24870967; 162084046
• PubChem CID: 2776262

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.336651
• LogD (pH = 7.4): 5.336651
• Log P: 5.336651
• Molar Refractivity: 58.9936 cm^3
• Polarizability: 23.320631 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 251 °C(lit.); 251°C
• Flash Point: >113 °C; >113°C; >235.4 °F
• Density: 1.682; 1.682 g/mL at 25 °C(lit.)
• Refractive Index: 1.342; n20/D 1.342(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H8F16O2

DETAILS

Sigma Aldrich - 474185

Packaging
5 mL in glass bottle