tetrafluorobenzene-1,3-diol

• ChemBase ID: 9583
• Molecular Formular: C6H2F4O2
• Molecular Mass: 182.0724928
• Monoisotopic Mass: 181.99909218
• SMILES: c1(c(c(c(c(c1F)O)F)O)F)F
• Canonical SMILES: Oc1c(F)c(O)c(c(c1F)F)F
• InChI: InChI=1S/C6H2F4O2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H
• InChIKey: NLQBQVXMWOFCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,3-diol
• IUPAC Traditional name: tetrafluorobenzene-1,3-diol
• Synonyms: 1,3-Dihydroxy-2,4,5,6-tetrafluorobenzene; Tetrafluororesorcinol; Perfluorobenzene-1,3-diol; Tetrafluorobenzene-1,3-diol

Database IDs

• CAS Number: 16840-25-8
• MDL Number: MFCD00040202
• PubChem SID: 160972890
• PubChem CID: 602725

CALCULATED PROPERTIES

• Acid pKa: 6.391322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8846828
• LogD (pH = 7.4): 0.75663453
• Log P: 1.9369229
• Molar Refractivity: 30.8854 cm^3
• Polarizability: 11.091361 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96°C
• Boiling Point: 217-218°C

Safety Information

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

Product Information

• Purity: 97%