4-bromo-2,6-bis(hydroxymethyl)phenol

• ChemBase ID: 232174
• Molecular Formular: C8H9BrO3
• Molecular Mass: 233.05926
• Monoisotopic Mass: 231.97350615
• SMILES: c1(c(c(cc(c1)Br)CO)O)CO
• Canonical SMILES: OCc1cc(Br)cc(c1O)CO
• InChI: InChI=1S/C8H9BrO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-2,10-12H,3-4H2
• InChIKey: YODIAPFXESLZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-bis(hydroxymethyl)phenol
• IUPAC Traditional name: 4-bromo-2,6-bis(hydroxymethyl)phenol
• Synonyms: 4-Bromo-2,6-bis-hydroxymethyl-phenol

Database IDs

• CAS Number: 6296-63-5
• MDL Number: MFCD01529660
• PubChem SID: 164288084
• PubChem CID: 241044

CALCULATED PROPERTIES

• Acid pKa: 9.861997
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.90371484
• LogD (pH = 7.4): 0.9022473
• Log P: 0.9037336
• Molar Refractivity: 49.2935 cm^3
• Polarizability: 18.799002 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.459

Product Information

• Purity: 95%