1,1,1,2,2-pentafluorododecan-3-ol

• ChemBase ID: 10330
• Molecular Formular: C12H21F5O
• Molecular Mass: 276.286556
• Monoisotopic Mass: 276.15125639
• SMILES: CCCCCCCCCC(C(C(F)(F)F)(F)F)O
• Canonical SMILES: CCCCCCCCCC(C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C12H21F5O/c1-2-3-4-5-6-7-8-9-10(18)11(13,14)12(15,16)17/h10,18H,2-9H2,1H3
• InChIKey: YFCKZQQCWZNEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluorododecan-3-ol
• IUPAC Traditional name: 1,1,1,2,2-pentafluorododecan-3-ol
• Synonyms: (S)-(-)-1,1,1,2,2-Pentafluorododecan-3-ol (>98% ee)

Database IDs

• CAS Number: 307531-78-8
• MDL Number: MFCD06799357
• PubChem SID: 160973637
• PubChem CID: 5006592

CALCULATED PROPERTIES

• Acid pKa: 12.311741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.18824
• LogD (pH = 7.4): 5.188235
• Log P: 5.18824
• Molar Refractivity: 59.5292 cm^3
• Polarizability: 22.44509 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 103-104°C/6mm

Safety Information

• TSCA Listed: false