3-bromo-5-chlorophenol

• ChemBase ID: 68845
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: c1(cc(cc(c1)Cl)Br)O
• Canonical SMILES: Oc1cc(Cl)cc(c1)Br
• InChI: InChI=1S/C6H4BrClO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: GMGWXLPFRHYWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chlorophenol
• IUPAC Traditional name: 3-bromo-5-chlorophenol
• Synonyms: 3-Bromo-5-chlorophenol

Database IDs

• CAS Number: 56962-04-0
• MDL Number: MFCD07780676
• PubChem SID: 162034575
• PubChem CID: 22630180

CALCULATED PROPERTIES

• Acid pKa: 8.140358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0414913
• LogD (pH = 7.4): 2.9704437
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.772267 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%