5-bromo-2-methoxybenzene-1,3-diol

• ChemBase ID: 162942
• Molecular Formular: C7H7BrO3
• Molecular Mass: 219.03268
• Monoisotopic Mass: 217.95785608
• SMILES: c1(c(cc(cc1O)Br)O)OC
• Canonical SMILES: COc1c(O)cc(cc1O)Br
• InChI: InChI=1S/C7H7BrO3/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3,9-10H,1H3
• InChIKey: SXXALXBGJPYMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxybenzene-1,3-diol
• IUPAC Traditional name: 5-bromo-2-methoxybenzene-1,3-diol
• Synonyms: 5-Bromo-2-methoxy-1,3-benzenediol; 5-Bromo-2-methoxyresorcinol

Database IDs

• CAS Number: 133932-61-3
• PubChem SID: 162257077
• PubChem CID: 10176804

CALCULATED PROPERTIES

• Acid pKa: 9.108837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9770905
• LogD (pH = 7.4): 1.9688421
• Log P: 1.9771966
• Molar Refractivity: 44.1058 cm^3
• Polarizability: 17.05405 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: -20°C Freezer