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

• ChemBase ID: 7704
• Molecular Formular: C9H4F16O
• Molecular Mass: 432.1019112
• Monoisotopic Mass: 432.00066627
• SMILES: C(CO)(C(C(C(C(C(C(C(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
• InChI: InChI=1S/C9H4F16O/c10-2(11)4(14,15)6(18,19)8(22,23)9(24,25)7(20,21)5(16,17)3(12,13)1-26/h2,26H,1H2
• InChIKey: MSXVQELLSMPBFD-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-hexadecafluorononan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-ol
• Synonyms: 1H,1H,9H-Hexadecafluoro-1-nonanol; 1H,1H,9H-Perfluorononan-1-ol 90%; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1-nonanol; 1H,1H,9H-Hexadecafluoro-1-nonanol; 1H,1H,9H-Perfluoro-1-nonanol; 1H,1H,9H-十六氟-1-壬醇; 1H,1H,9H-十六氟壬醇

Database IDs

• CAS Number: 376-18-1
• EC Number: 206-806-0
• MDL Number: MFCD00039629
• Beilstein Number: 1808149
• PubChem SID: 24872007; 160971011
• PubChem CID: 9779

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8522577
• LogD (pH = 7.4): 4.852255
• Log P: 4.8522577
• Molar Refractivity: 45.4977 cm^3
• Polarizability: 18.23207 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-59 °C(lit.); 53-60°C; 55-60°C; 60-65°C
• Boiling Point: 155-156 °C/200 mmHg(lit.); 155-158°C/200mm; 157-158°C/200mm; 157-158°C/200mm
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: RA7905000
• German water hazard class: 2
• TSCA Listed: true; 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: H(CF2)8CH2OH

DETAILS

Apollo Scientific Ltd - PC4530

Contains upto 10% H(CF2CF2)nCHOH(CF2CF2)mH where m+n=4.