2-bromo-6-(hydroxymethyl)phenol

• ChemBase ID: 91327
• Molecular Formular: C7H7BrO2
• Molecular Mass: 203.03328
• Monoisotopic Mass: 201.96294146
• SMILES: Oc1c(cccc1CO)Br
• Canonical SMILES: OCc1cccc(c1O)Br
• InChI: InChI=1S/C7H7BrO2/c8-6-3-1-2-5(4-9)7(6)10/h1-3,9-10H,4H2
• InChIKey: VALKLYSDRYWQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(hydroxymethyl)phenol
• IUPAC Traditional name: 2-bromo-6-(hydroxymethyl)phenol
• Synonyms: 3-Bromo-2-hydroxybenzyl alcohol; (3-Bromo-2-hydroxyphenyl)methanol; 2-Bromo-6-(hydroxymethyl)phenol

Database IDs

• CAS Number: 28165-46-0
• MDL Number: MFCD06797844
• PubChem SID: 162078031
• PubChem CID: 17750327

CALCULATED PROPERTIES

• Acid pKa: 8.546888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6706965
• LogD (pH = 7.4): 1.6413906
• Log P: 1.6710833
• Molar Refractivity: 42.4776 cm^3
• Polarizability: 16.296879 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true