4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol

• ChemBase ID: 7393
• Molecular Formular: C11H7F17O2
• Molecular Mass: 494.1449344
• Monoisotopic Mass: 494.0174592
• SMILES: C(C(C(C(C(C(C(C(CC(CO)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2
• InChIKey: CGRIOEGIXRPCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol
• Synonyms: 1H,1H,2H,3H,3H-Perfluoroundecane-1,2-diol 97%; 1H,1H,2H,3H,3H-Perfluoroundecan-1,2-diol

Database IDs

• CAS Number: 94159-84-9
• MDL Number: MFCD00044096
• PubChem SID: 160970700
• PubChem CID: 2776406

CALCULATED PROPERTIES

• Acid pKa: 14.1243105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.980986
• LogD (pH = 7.4): 4.980986
• Log P: 4.980986
• Molar Refractivity: 56.8017 cm^3
• Polarizability: 22.351606 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C
• Boiling Point: 125-135°C/0.8mm
• Density: 1.348

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%