4-fluorobenzene-1,2-diol

• ChemBase ID: 93352
• Molecular Formular: C6H5FO2
• Molecular Mass: 128.1011032
• Monoisotopic Mass: 128.02735762
• SMILES: Oc1c(cc(cc1)F)O
• Canonical SMILES: Fc1ccc(c(c1)O)O
• InChI: InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
• InChIKey: NFWGQJUHSAGJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1,2-diol
• IUPAC Traditional name: 4-fluorocatechol
• Synonyms: 4-Fluorocatechol; 1,2-Dihydroxy-4-fluorobenzene 97%; 4-Fluorobenzene-1,2-diol

Database IDs

• CAS Number: 367-32-8
• MDL Number: MFCD01317539
• PubChem SID: 162080037
• PubChem CID: 160458

CALCULATED PROPERTIES

• Acid pKa: 8.547195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5084305
• LogD (pH = 7.4): 1.4791446
• Log P: 1.5088171
• Molar Refractivity: 30.2362 cm^3
• Polarizability: 11.294842 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%