{4-[(4-bromophenyl)methoxy]phenyl}methanol

• ChemBase ID: 40287
• Molecular Formular: C14H13BrO2
• Molecular Mass: 293.15582
• Monoisotopic Mass: 292.00989166
• SMILES: O(c1ccc(cc1)CO)Cc1ccc(Br)cc1
• Canonical SMILES: OCc1ccc(cc1)OCc1ccc(cc1)Br
• InChI: InChI=1S/C14H13BrO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8,16H,9-10H2
• InChIKey: OTVMJMAYIKRTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-bromophenyl)methoxy]phenyl}methanol
• IUPAC Traditional name: {4-[(4-bromophenyl)methoxy]phenyl}methanol
• Synonyms: {4-[(4-Bromobenzyl)oxy]phenyl}methanol

Database IDs

• CAS Number: 400825-71-0
• MDL Number: MFCD02091004
• PubChem SID: 162045050
• PubChem CID: 737492

CALCULATED PROPERTIES

• Acid pKa: 15.0197
• 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: 27.609516 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%