3-bromo-4-chlorophenol

• ChemBase ID: 69655
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: c1(cc(c(cc1)Cl)Br)O
• Canonical SMILES: Oc1ccc(c(c1)Br)Cl
• InChI: InChI=1S/C6H4BrClO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
• InChIKey: JLFFHIKASCUQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chlorophenol
• IUPAC Traditional name: 3-bromo-4-chlorophenol
• Synonyms: 2-Bromo-1-chloro-4-hydroxybenzene; 3-Bromo-4-chlorophenol

Database IDs

• CAS Number: 13659-24-0
• MDL Number: MFCD00070740
• PubChem SID: 162035381
• PubChem CID: 11564714

CALCULATED PROPERTIES

• Acid pKa: 8.388996
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.041921
• LogD (pH = 7.4): 3.0003536
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.777868 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%