2-bromo-5-methoxyphenol

• ChemBase ID: 61819
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: c1(c(ccc(c1)OC)Br)O
• Canonical SMILES: COc1ccc(c(c1)O)Br
• InChI: InChI=1S/C7H7BrO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
• InChIKey: KHGMUWBYGFWGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63604-94-4
• MDL Number: MFCD03428523
• PubChem SID: 162027558
• PubChem CID: 13493839

CALCULATED PROPERTIES

• Acid pKa: 8.123962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.279738
• LogD (pH = 7.4): 2.2062218
• Log P: 2.280762
• Molar Refractivity: 42.1249 cm^3
• Polarizability: 16.352392 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%