2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)oxirane

• ChemBase ID: 98690
• Molecular Formular: C13H5F21O
• Molecular Mass: 576.1446672
• Monoisotopic Mass: 576.0005074
• SMILES: O1CC1CC(C(C(F)(F)C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CC1CO1)F
• InChI: InChI=1S/C13H5F21O/c14-4(15,1-3-2-35-3)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,1-2H2
• InChIKey: KVLHRMQNRDJRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)oxirane
• IUPAC Traditional name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)oxirane
• Synonyms: 1H,2H,3H,3H-Perfluoro-1,2-epoxytridecane; 3-(Perfluoro-n-decyl)-1,2-propenoxide 97%

Database IDs

• CAS Number: 38565-54-7
• MDL Number: MFCD00236086
• PubChem SID: 162085075
• PubChem CID: 2776077

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5439754
• LogD (pH = 7.4): 7.5439754
• Log P: 7.5439754
• Molar Refractivity: 62.6276 cm^3
• Polarizability: 24.865456 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61-62°C
• Boiling Point: 112°C/15mm

Safety Information

• Storage Warning: Irritant