5-bromo-2-(hydroxymethyl)phenol

• ChemBase ID: 65957
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: c1(c(ccc(c1)Br)CO)O
• Canonical SMILES: OCc1ccc(cc1O)Br
• InChI: InChI=1S/C7H7BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-3,9-10H,4H2
• InChIKey: CHVJSQNPFPRTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(hydroxymethyl)phenol
• IUPAC Traditional name: 5-bromo-2-(hydroxymethyl)phenol
• Synonyms: 5-Bromo-2-(hydroxymethyl)phenol; 4-Bromo-2-hydroxybenzyl alcohol; (4-Bromo-2-hydroxyphenyl)methanol

Database IDs

• CAS Number: 170434-11-4
• MDL Number: MFCD08445665
• PubChem SID: 162031696
• PubChem CID: 17750328

CALCULATED PROPERTIES

• Acid pKa: 9.263391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.671009
• LogD (pH = 7.4): 1.6652143
• Log P: 1.6710833
• Molar Refractivity: 42.4776 cm^3
• Polarizability: 16.29017 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%