(2E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-en-1-ol

• ChemBase ID: 12034
• Molecular Formular: C7H5F9O
• Molecular Mass: 276.0996288
• Monoisotopic Mass: 276.01966876
• SMILES: C(=C\CO)/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h1-2,17H,3H2/b2-1+
• InChIKey: PJZRJKWUZCHGGW-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-en-1-ol; 4,4,5,5,6,6,7,7,7-nonafluorohept-2-en-1-ol
• IUPAC Traditional name: (2E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-en-1-ol; 4,4,5,5,6,6,7,7,7-nonafluorohept-2-en-1-ol
• Synonyms: 1H,1H,2H,3H-Nonafluorohept-2-en-1-ol; 1H,1H,2H,3H-Perfluorohept-2-en-1-ol; 3-(Nonafluoro-n-butyl)prop-2-enol 98%

Database IDs

• CAS Number: 72016-05-8
• MDL Number: MFCD00042340
• PubChem SID: 160975341
• PubChem CID: 5708662

CALCULATED PROPERTIES

• Acid pKa: 15.609707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.065663
• LogD (pH = 7.4): 3.065663
• Log P: 3.065663
• Molar Refractivity: 38.034 cm^3
• Polarizability: 13.7144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-83°C/28mm
• Density: 1.552
• Refractive Index: 1.334

Safety Information

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

Product Information

• Purity: 97%