5-bromo-2-methoxyphenol

• ChemBase ID: 33035
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: c1(ccc(c(c1)O)OC)Br
• Canonical SMILES: COc1ccc(cc1O)Br
• InChI: InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
• InChIKey: OLSJHVZRUFFIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxyphenol
• IUPAC Traditional name: 5-bromo-2-methoxyphenol
• Synonyms: 5-Bromo-2-methoxyphenol; 4-Bromo-2-hydroxyanisole

Database IDs

• CAS Number: 37942-01-1
• MDL Number: MFCD00673137
• PubChem SID: 160996342
• PubChem CID: 142228

CALCULATED PROPERTIES

• Acid pKa: 9.304236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2806942
• LogD (pH = 7.4): 2.2754185
• Log P: 2.280762
• Molar Refractivity: 42.1249 cm^3
• Polarizability: 16.347034 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%