tetrafluorobenzene-1,2-diol

• ChemBase ID: 9582
• Molecular Formular: C6H2F4O2
• Molecular Mass: 182.0724928
• Monoisotopic Mass: 181.99909218
• SMILES: c1(c(c(c(c(c1F)O)O)F)F)F
• Canonical SMILES: Oc1c(O)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C6H2F4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
• InChIKey: AQSZAISVBFUJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1996-23-2
• MDL Number: MFCD01075279
• PubChem SID: 160972889
• PubChem CID: 2778870

CALCULATED PROPERTIES

• Acid pKa: 6.551909
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9003639
• LogD (pH = 7.4): 1.0573492
• Log P: 1.9369229
• Molar Refractivity: 30.8854 cm^3
• Polarizability: 11.09026 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-69°C

Safety Information

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

Product Information

• Purity: 97%