[3-bromo-5-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 286839
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: OCc1cc(CO)cc(Br)c1
• Canonical SMILES: OCc1cc(CO)cc(c1)Br
• InChI: InChI=1S/C8H9BrO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,10-11H,4-5H2
• InChIKey: IZWWAHXLUWAJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: [3-bromo-5-(hydroxymethyl)phenyl]methanol
• Synonyms: (5-Bromo-1,3-phenylene)dimethanol

Database IDs

• CAS Number: 51760-22-6
• PubChem SID: 180672370
• PubChem CID: 14383229

CALCULATED PROPERTIES

• Acid pKa: 14.585364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2072989
• LogD (pH = 7.4): 1.2072989
• Log P: 1.2072989
• Molar Refractivity: 47.3126 cm^3
• Polarizability: 18.1014 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%