2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecan-1-ol

• ChemBase ID: 8098
• Molecular Formular: C12H3F23O
• Molecular Mass: 600.1148936
• Monoisotopic Mass: 599.98166378
• SMILES: 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)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(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)(F)F
• InChI: InChI=1S/C12H3F23O/c13-2(14,1-36)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h36H,1H2
• InChIKey: SHTZQFTXUMCALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecan-1-ol
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecan-1-ol; 1-Hydroxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecane; 1H,1H-Perfluorododecan-1-ol 96%; 1H,1H-Perfluoro-1-dodecanol; 1H,1H-Perfluoro-1-dodecanol; 1H,1H-全氟-1-十二(烷)醇

Database IDs

• CAS Number: 423-65-4
• EC Number: 000-000-0
• MDL Number: MFCD00153235
• Beilstein Number: 1810966
• PubChem SID: 160971405
• PubChem CID: 2760321

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.4429464
• LogD (pH = 7.4): 7.4429436
• Log P: 7.4429464
• Molar Refractivity: 60.3914 cm^3
• Polarizability: 24.165722 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 111-113°C; ca 110°C
• Boiling Point: 133°C/30mm; 224°C/740mm

Safety Information

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

Product Information

• Purity: 96%; tech. 90%