2-bromo-5-chlorophenol

• ChemBase ID: 68558
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: c1(c(ccc(c1)Cl)Br)O
• Canonical SMILES: Clc1ccc(c(c1)O)Br
• InChI: InChI=1S/C6H4BrClO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H
• InChIKey: FMRKYXVZQWHGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chlorophenol
• IUPAC Traditional name: 2-bromo-5-chlorophenol
• Synonyms: 2-Bromo-5-chlorophenol

Database IDs

• CAS Number: 13659-23-9
• MDL Number: MFCD00142870
• PubChem SID: 162034289
• PubChem CID: 13284272

CALCULATED PROPERTIES

• Acid pKa: 7.418467
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0373068
• LogD (pH = 7.4): 2.7535412
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.77707 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

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

Product Information

• Purity: 95+%