4,5-difluorobenzene-1,2-diol

• ChemBase ID: 100913
• Molecular Formular: C6H4F2O2
• Molecular Mass: 146.0915664
• Monoisotopic Mass: 146.01793581
• SMILES: Oc1c(cc(c(c1)F)F)O
• Canonical SMILES: Oc1cc(F)c(cc1O)F
• InChI: InChI=1S/C6H4F2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H
• InChIKey: WSCBUHJBHHOPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluorobenzene-1,2-diol
• IUPAC Traditional name: 4,5-difluorobenzene-1,2-diol
• Synonyms: 4,5-Difluorocatechol; 1,2-Difluoro-4,5-dihydroxybenzene; 4,5-Difluorobenzene-1,2-diol

Database IDs

• CAS Number: 147300-08-1
• MDL Number: MFCD08458183
• PubChem SID: 162086992
• PubChem CID: 177847

CALCULATED PROPERTIES

• Acid pKa: 8.118058
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6504813
• LogD (pH = 7.4): 1.5760472
• Log P: 1.6515191
• Molar Refractivity: 30.4526 cm^3
• Polarizability: 11.156499 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant