2-bromo-4-methoxyphenol

• ChemBase ID: 41761
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: c1(cc(ccc1O)OC)Br
• Canonical SMILES: COc1ccc(c(c1)Br)O
• InChI: InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
• InChIKey: LTMSUXSPKZRMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxyphenol
• IUPAC Traditional name: 2-bromo-4-methoxyphenol
• Synonyms: 2-Bromo-4-methoxyphenol; 2-bromo-4-methoxybenzenol; 3-Bromo-4-hydroxyanisole

Database IDs

• CAS Number: 17332-11-5
• MDL Number: MFCD02113712
• PubChem SID: 162046524
• PubChem CID: 297382

CALCULATED PROPERTIES

• Acid pKa: 8.564712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2803903
• LogD (pH = 7.4): 2.252198
• Log P: 2.280762
• Molar Refractivity: 42.1249 cm^3
• Polarizability: 16.351841 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43°C; 47 °C; 47°C
• Boiling Point: 115°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 97%; 98%