3-bromo-2-chlorophenol

• ChemBase ID: 69553
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: c1(c(c(ccc1)Br)Cl)O
• Canonical SMILES: Clc1c(O)cccc1Br
• InChI: InChI=1S/C6H4BrClO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
• InChIKey: DUKKNDLIWRYBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chlorophenol
• IUPAC Traditional name: 3-bromo-2-chlorophenol
• Synonyms: 3-Bromo-2-chlorophenol

Database IDs

• CAS Number: 66024-94-0; 863870-87-5
• MDL Number: MFCD08166321
• PubChem SID: 162035279
• PubChem CID: 6455237

CALCULATED PROPERTIES

• Acid pKa: 7.386601
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0369158
• LogD (pH = 7.4): 2.7378955
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.800201 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+%