2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecane-1,10-diol

• ChemBase ID: 6474
• Molecular Formular: C10H6F16O2
• Molecular Mass: 462.1278912
• Monoisotopic Mass: 462.01123095
• SMILES: OCC(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(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H6F16O2/c11-3(12,1-27)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2-28/h27-28H,1-2H2
• InChIKey: NSKCTPBWPZPFHW-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-hexadecafluorodecane-1,10-diol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecane-1,10-diol
• Synonyms: 1H,1H,10H,10H-Perfluorodecane-1,10-diol; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-decanediol; 1H,1H,10H,10H-Perfluoro-1,10-decanediol; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-decanediol; 1H,1H,10H,10H-Perfluorodecane-1,10-diol 96%; 1H,1H,10H,10H-全氟-1,10-癸二醇; 十六氟-1,10-癸二醇

Database IDs

• CAS Number: 754-96-1
• EC Number: 000-000-0
• MDL Number: MFCD00192200
• Beilstein Number: 1894671
• PubChem SID: 160969781; 24865390
• PubChem CID: 2733404

CALCULATED PROPERTIES

• Acid pKa: 12.320049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3964624
• LogD (pH = 7.4): 4.396457
• Log P: 4.3964624
• Molar Refractivity: 51.8976 cm^3
• Polarizability: 20.594109 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124°C; 132-134°C; 135-137 °C(lit.); 135-137°C
• Boiling Point: 132 °C/4 mmHg(lit.); 132°C/4mm; 132°C/4mm; 134°C/1mm

Safety Information

• Storage Warning: 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: 96%; 97%
• Linear Formula: HOCH2(CF2)8CH2OH

DETAILS

Sigma Aldrich - 406600

Packaging
1, 5 g in glass bottle