2,4-dibromo-6-methylphenol

• ChemBase ID: 21814
• Molecular Formular: C7H6Br2O
• Molecular Mass: 265.92994
• Monoisotopic Mass: 263.87853881
• SMILES: c1(c(c(cc(c1)Br)C)O)Br
• Canonical SMILES: Brc1cc(C)c(c(c1)Br)O
• InChI: InChI=1S/C7H6Br2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
• InChIKey: XMKVPKGYUXVWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-6-methylphenol
• IUPAC Traditional name: phenol, 2,4-dibromo-6-methyl-
• Synonyms: 2,4-Dibromo-6-methylphenol

Database IDs

• MDL Number: MFCD00152390
• PubChem SID: 160985121
• PubChem CID: 11861

CALCULATED PROPERTIES

• Acid pKa: 8.089128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7194972
• LogD (pH = 7.4): 3.6403382
• Log P: 3.720607
• Molar Refractivity: 48.3257 cm^3
• Polarizability: 18.615097 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