3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-1-ol

• ChemBase ID: 7257
• Molecular Formular: C12H5F21O
• Molecular Mass: 564.1339672
• Monoisotopic Mass: 564.0005074
• SMILES: C(C(C(C(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: OCCC(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)(F)F
• InChI: InChI=1S/C12H5F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2
• InChIKey: FLXYIZWPNQYPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-1-ol
• Synonyms: 1H,1H,2H,2H-Perfluoro-1-dodecanol; 2-(Perfluorodecyl)ethanol; 1H,1H,2H,2H-Perfluorododecan-1-ol 97%; 1H,1H,2H,2H-Perfluorododecan-1-ol; 1H,1H,2H,2H-全氟-1-十二醇

Database IDs

• CAS Number: 865-86-1
• EC Number: 212-748-1
• MDL Number: MFCD00039545
• Beilstein Number: 2029867
• PubChem SID: 160970564
• PubChem CID: 70083

CALCULATED PROPERTIES

• Acid pKa: 15.763865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.0126066
• LogD (pH = 7.4): 7.0126066
• Log P: 7.0126066
• Molar Refractivity: 60.1752 cm^3
• Polarizability: 23.810972 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-95°C; 92-93°C; 95°C
• Boiling Point: 110-112°C/10mm; 145°C/10mm; 145°C/10mm
• Flash Point: none°C

Safety Information

• Storage Warning: Flammable
• TSCA Listed: true; 是

Product Information

• Purity: 96%; 97%