2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-ol

• ChemBase ID: 8102
• Molecular Formular: C9H3F17O
• Molecular Mass: 450.0923744
• Monoisotopic Mass: 449.99124446
• SMILES: FC(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H3F17O/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h27H,1H2
• InChIKey: BSXJTDJJVULBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-ol
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-1-nonanol; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-nonanol; 1H,1H-Perfluoro-1-nonanol; 1H,1H-Perfluoro-1-nonanol; 1H,1H-Perfluorononan-1-ol 98%; 1H,1H-全氟-1-壬醇

Database IDs

• CAS Number: 423-56-3
• MDL Number: MFCD00153183
• Beilstein Number: 1809099
• PubChem SID: 160971409; 24868298
• PubChem CID: 533991

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.341018
• LogD (pH = 7.4): 5.3410153
• Log P: 5.341018
• Molar Refractivity: 46.3874 cm^3
• Polarizability: 18.414549 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-69 °C(lit.); 66-71°C; 68-69°C
• Boiling Point: 176 °C/740 mmHg(lit.); 176°C; 176°C; 84°C/16mm
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 96%; 98%
• Linear Formula: CF3(CF2)7CH2OH

DETAILS

Sigma Aldrich - 446823

Packaging
5 g in glass bottle