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

• ChemBase ID: 95422
• Molecular Formular: C10H8F12O2
• Molecular Mass: 388.1501584
• Monoisotopic Mass: 388.03326814
• SMILES: O(CC(C(C(F)(F)C(F)(F)C(C(F)F)(F)F)(F)F)(F)F)CC1CO1
• Canonical SMILES: FC(C(C(C(C(C(COCC1OC1)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10H8F12O2/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)3-23-1-4-2-24-4/h4-5H,1-3H2
• InChIKey: BUSYHRRDAMGPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]methyl}oxirane
• Synonyms: 1H,1H,2H,3H,3H,5H,5H-Perfluoro(1,2-Epoxy-4-oxaundecane); 3-(1H,1H,7H-Perfluoroheptyloxy)-1,2-propenoxide 97%

Database IDs

• CAS Number: 799-34-8
• MDL Number: MFCD00054696
• PubChem SID: 162082071
• PubChem CID: 2776143

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9353654
• LogD (pH = 7.4): 3.9353654
• Log P: 3.9353654
• Molar Refractivity: 49.6576 cm^3
• Polarizability: 19.534742 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98°C/4mm
• Density: 1.614
• Refractive Index: 1.346

Safety Information

• Storage Warning: Irritant