2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononane-1,9-diol

• ChemBase ID: 6527
• Molecular Formular: C9H6F14O2
• Molecular Mass: 412.1203848
• Monoisotopic Mass: 412.01442451
• SMILES: C(C(CO)(F)F)(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H6F14O2/c10-3(11,1-24)5(14,15)7(18,19)9(22,23)8(20,21)6(16,17)4(12,13)2-25/h24-25H,1-2H2
• InChIKey: XQULMKMNFZLURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononane-1,9-diol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononane-1,9-diol
• Synonyms: 1H,1H,9H,9H-Perfluorononane-1,9-diol 96%; 2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1,9-nonanediol; 1H,1H,9H,9H-Perfluoro-1; 1H,1H,9H,9H-全氟-1

Database IDs

• CAS Number: 203303-01-9
• MDL Number: MFCD00153275
• PubChem SID: 160969834
• PubChem CID: 2776243

CALCULATED PROPERTIES

• Acid pKa: 12.320049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6958199
• LogD (pH = 7.4): 3.6958146
• Log P: 3.6958199
• Molar Refractivity: 47.2296 cm^3
• Polarizability: 18.685772 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C; 108-112°C
• Boiling Point: 140°C/5mm; 140°C/5mm

Safety Information

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

Product Information

• Purity: 90%; 9-nonanediol, tech. 90%