2-bromo-4-(hydroxymethyl)-6-methoxyphenol

• ChemBase ID: 84836
• Molecular Formular: C8H9BrO3
• Molecular Mass: 233.05926
• Monoisotopic Mass: 231.97350615
• SMILES: Brc1cc(cc(c1O)OC)CO
• Canonical SMILES: COc1cc(CO)cc(c1O)Br
• InChI: InChI=1S/C8H9BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,10-11H,4H2,1H3
• InChIKey: WDVJCYJWJHPFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(hydroxymethyl)-6-methoxyphenol
• IUPAC Traditional name: 2-bromo-4-(hydroxymethyl)-6-methoxyphenol
• Synonyms: 3-Bromo-4-hydroxy-5-methoxybenzyl alcohol; 3-Bromo-2-hydroxy-5-(hydroxymethyl)anisole; 2-Bromo-4-(hydroxymethyl)-6-methoxyphenol

Database IDs

• MDL Number: MFCD00094703
• PubChem SID: 162071952
• PubChem CID: 2794947

CALCULATED PROPERTIES

• Acid pKa: 8.597494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5130678
• LogD (pH = 7.4): 1.4868976
• Log P: 1.5134121
• Molar Refractivity: 48.9408 cm^3
• Polarizability: 18.862719 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true