4-bromo-2-chloro-6-methylphenol

• ChemBase ID: 85719
• Molecular Formular: C7H6BrClO
• Molecular Mass: 221.47894
• Monoisotopic Mass: 219.92905449
• SMILES: Clc1cc(cc(c1O)C)Br
• Canonical SMILES: Brc1cc(C)c(c(c1)Cl)O
• InChI: InChI=1S/C7H6BrClO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
• InChIKey: IDDUDPYBPXKGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-methylphenol
• IUPAC Traditional name: 4-bromo-2-chloro-6-methylphenol
• Synonyms: 5-Bromo-3-chloro-2-hydroxytoluene; 4-Bromo-2-chloro-6-methylphenol 97%; 4-bromo-2-chloro-6-methylphenol

Database IDs

• CAS Number: 7530-27-0
• MDL Number: MFCD00002167
• PubChem SID: 162072835
• PubChem CID: 82031

CALCULATED PROPERTIES

• Acid pKa: 7.9222164
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5542703
• LogD (pH = 7.4): 3.44266
• Log P: 3.5558991
• Molar Refractivity: 45.5077 cm^3
• Polarizability: 17.515247 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C
• Flash Point: >100°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%