2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol

• ChemBase ID: 6528
• Molecular Formular: C8H6F12O2
• Molecular Mass: 362.1128784
• Monoisotopic Mass: 362.01761807
• SMILES: OCC(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(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2
• InChIKey: XZJPYETUABEQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1,8-octanediol; 1H,1H,8H,8H-Dodecafluorooctane-1,8-diol; 1H,1H,8H,8H-Perfluorooctane-1,8-diol 98%; 1H,1H,8H,8H-Dodecafluoro-1,8-octanediol; 1H,1H,8H,8H-十二氟-1,8-辛二醇

Database IDs

• CAS Number: 90177-96-1
• MDL Number: MFCD00153145
• PubChem SID: 160969835
• PubChem CID: 3820533

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.995177
• LogD (pH = 7.4): 2.995172
• Log P: 2.9951773
• Molar Refractivity: 42.5616 cm^3
• Polarizability: 16.780094 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.320049
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 80-83°C; 80-88°C
• Boiling Point: >250°C; 105°C/0.08mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%