[4-(benzyloxy)-3-bromophenyl]methanol

• ChemBase ID: 44539
• Molecular Formular: C14H13BrO2
• Molecular Mass: 293.15582
• Monoisotopic Mass: 292.00989166
• SMILES: c1(c(OCc2ccccc2)ccc(c1)CO)Br
• Canonical SMILES: OCc1ccc(c(c1)Br)OCc1ccccc1
• InChI: InChI=1S/C14H13BrO2/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-8,16H,9-10H2
• InChIKey: LDXCLIDRDMAUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-bromophenyl]methanol
• IUPAC Traditional name: [4-(benzyloxy)-3-bromophenyl]methanol
• Synonyms: [4-(Benzyloxy)-3-bromophenyl]methanol

Database IDs

• MDL Number: MFCD09338347
• PubChem SID: 162049302
• PubChem CID: 17439222

CALCULATED PROPERTIES

• Acid pKa: 14.931391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5414505
• LogD (pH = 7.4): 3.5414505
• Log P: 3.5414505
• Molar Refractivity: 71.5725 cm^3
• Polarizability: 27.61707 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%