sodium pentafluorobenzen-1-olate

• ChemBase ID: 99161
• Molecular Formular: C6F5NaO
• Molecular Mass: 206.045386
• Monoisotopic Mass: 205.9767
• SMILES: [O-]c1c(c(c(c(c1F)F)F)F)F.[Na+]
• Canonical SMILES: Fc1c([O-])c(F)c(c(c1F)F)F.[Na+]
• InChI: InChI=1S/C6HF5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
• InChIKey: GMKSUTIIASULKI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pentafluorobenzen-1-olate
• IUPAC Traditional name: sodium pentafluorobenzenolate
• Synonyms: Sodium pentafluorophenolate; Sodium perfluorophenoxide 95%

Database IDs

• CAS Number: 2263-53-8
• MDL Number: MFCD00474579
• PubChem SID: 162085453
• PubChem CID: 3394937

CALCULATED PROPERTIES

• Acid pKa: 5.765602
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1974938
• LogD (pH = 7.4): 0.904295
• Log P: 2.3831902
• Molar Refractivity: 39.6712 cm^3
• Polarizability: 10.128562 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Corrosive/Irritant/Hygroscopic/Store under Argon