(4-bromo-3-methoxyphenyl)methanol

• ChemBase ID: 294223
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: OCc1ccc(Br)c(OC)c1
• Canonical SMILES: COc1cc(CO)ccc1Br
• InChI: InChI=1S/C8H9BrO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4,10H,5H2,1H3
• InChIKey: KXUYHKRDJBTPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-methoxyphenyl)methanol
• IUPAC Traditional name: (4-bromo-3-methoxyphenyl)methanol
• Synonyms: (4-Bromo-3-methoxyphenyl)methanol

Database IDs

• CAS Number: 17100-64-0
• MDL Number: MFCD11053671
• PubChem SID: 180679754
• PubChem CID: 13551345

CALCULATED PROPERTIES

• Acid pKa: 14.899497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8169774
• LogD (pH = 7.4): 1.8169774
• Log P: 1.8169774
• Molar Refractivity: 46.9599 cm^3
• Polarizability: 18.16474 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%