2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecane-1,12-diol

• ChemBase ID: 6475
• Molecular Formular: C12H6F20O2
• Molecular Mass: 562.142904
• Monoisotopic Mass: 562.00484383
• SMILES: C(C(C(C(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OCC(C(C(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H6F20O2/c13-3(14,1-33)5(17,18)7(21,22)9(25,26)11(29,30)12(31,32)10(27,28)8(23,24)6(19,20)4(15,16)2-34/h33-34H,1-2H2
• InChIKey: MBKZIVRAOJBYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecane-1,12-diol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecane-1,12-diol
• Synonyms: 1H,1H,12H,12H-Perfluoro-1,12-dodecanediol; 1H,1H,12H,12H-Perfluoro-1,12-dodecanediol; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluorododecane-1,12-diol; 1H,1H,12H,12H-Perfluorododecane-1,12-diol 96%; 1H,1H,12H,12H-全氟-1,12-十二烷二醇

Database IDs

• CAS Number: 183162-43-8
• EC Number: 000-000-0
• MDL Number: MFCD00236625
• PubChem SID: 160969782
• PubChem CID: 2776100

CALCULATED PROPERTIES

• Acid pKa: 12.320049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.797748
• LogD (pH = 7.4): 5.797743
• Log P: 5.797748
• Molar Refractivity: 61.2336 cm^3
• Polarizability: 24.41596 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 156-160°C; 160-163°C
• Boiling Point: 170°C/5mm; 170°C/5mm
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 96%; tech. 90%