3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-ol

• ChemBase ID: 98259
• Molecular Formular: C6H4F9NO3
• Molecular Mass: 309.0864888
• Monoisotopic Mass: 309.00474697
• SMILES: FC(C(F)(C(F)(F)C(F)(F)C(C[N+](=O)[O-])O)F)(F)F
• Canonical SMILES: OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C[N+](=O)[O-]
• InChI: InChI=1S/C6H4F9NO3/c7-3(8,2(17)1-16(18)19)4(9,10)5(11,12)6(13,14)15/h2,17H,1H2
• InChIKey: YKZQLVNLDJUWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-ol
• Synonyms: 3,3,4,4,5,5,6,6,6-Nonafluoro-1-nitrohexan-2-ol

Database IDs

• MDL Number: MFCD00816725
• PubChem SID: 162084709
• PubChem CID: 2775828

CALCULATED PROPERTIES

• Acid pKa: 1.7452836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43201068
• LogD (pH = 7.4): -0.49306124
• Log P: 2.446224
• Molar Refractivity: 38.0042 cm^3
• Polarizability: 14.62894 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84.5-85.5°C/10mm

Safety Information

• Storage Warning: Irritant