heptafluoronaphthalen-2-ol

• ChemBase ID: 97417
• Molecular Formular: C10HF7O
• Molecular Mass: 270.1031624
• Monoisotopic Mass: 269.99156219
• SMILES: Oc1c(c2c(c(c(c(c2c(c1F)F)F)F)F)F)F
• Canonical SMILES: Fc1c(O)c(F)c(c2c1c(F)c(c(c2F)F)F)F
• InChI: InChI=1S/C10HF7O/c11-3-1-2(4(12)8(16)7(3)15)6(14)10(18)9(17)5(1)13/h18H
• InChIKey: RWEQEWKAJFTONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluoronaphthalen-2-ol
• IUPAC Traditional name: heptafluoronaphthalen-2-ol
• Synonyms: Heptafluoro-2-naphthol 97%

Database IDs

• CAS Number: 727-49-1
• MDL Number: MFCD00143689
• PubChem SID: 162084024
• PubChem CID: 2724940

CALCULATED PROPERTIES

• Acid pKa: 6.29947
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.594855
• LogD (pH = 7.4): 2.5801833
• Log P: 3.6580708
• Molar Refractivity: 46.0039 cm^3
• Polarizability: 17.154423 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120°C

Safety Information

• Storage Warning: Irritant