3-chlorobenzene-1,2-diol

• ChemBase ID: 294615
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: Oc1c(O)c(Cl)ccc1
• Canonical SMILES: Oc1c(O)cccc1Cl
• InChI: InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
• InChIKey: GQKDZDYQXPOXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzene-1,2-diol
• IUPAC Traditional name: 3-chlorocatechol
• Synonyms: 3-Chlorobenzene-1,2-diol

Database IDs

• CAS Number: 4018-65-9
• MDL Number: MFCD00143111
• PubChem SID: 180680146
• PubChem CID: 19928

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8952576
• Log P: 1.9701599
• Molar Refractivity: 34.8246 cm^3
• Polarizability: 13.477779 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.121466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9691305

PROPERTIES

Product Information

• Purity: 95+%