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

• ChemBase ID: 239605
• Molecular Formular: C8H9BrO3
• Molecular Mass: 233.05926
• Monoisotopic Mass: 231.97350615
• SMILES: c1(c(c(cc(c1)Br)OC)O)CO
• Canonical SMILES: OCc1cc(Br)cc(c1O)OC
• InChI: InChI=1S/C8H9BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3,10-11H,4H2,1H3
• InChIKey: UBLQIISPEAEAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(hydroxymethyl)-6-methoxyphenol
• IUPAC Traditional name: 4-bromo-2-(hydroxymethyl)-6-methoxyphenol
• Synonyms: 4-bromo-2-(hydroxymethyl)-6-methoxyphenol; 4-Bromo-2-hydroxymethyl-6-methoxyphenol; 5-Bromo-2-hydroxy-3-methoxybenzyl alcohol; 5-溴-2-羟基-3-甲氧苄基醇

Database IDs

• CAS Number: 35090-64-3
• MDL Number: MFCD02081986
• PubChem SID: 164295515
• PubChem CID: 894092

CALCULATED PROPERTIES

• Acid pKa: 9.935026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5133963
• LogD (pH = 7.4): 1.512156
• Log P: 1.5134121
• Molar Refractivity: 48.9408 cm^3
• Polarizability: 18.856031 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.321

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%