{2-[4-(benzyloxy)phenoxy]phenyl}methanol

• ChemBase ID: 40824
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c1(Oc2ccc(OCc3ccccc3)cc2)c(CO)cccc1
• Canonical SMILES: OCc1ccccc1Oc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H18O3/c21-14-17-8-4-5-9-20(17)23-19-12-10-18(11-13-19)22-15-16-6-2-1-3-7-16/h1-13,21H,14-15H2
• InChIKey: ZSNFMNLYCIZMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(benzyloxy)phenoxy]phenyl}methanol
• IUPAC Traditional name: {2-[4-(benzyloxy)phenoxy]phenyl}methanol
• Synonyms: {2-[4-(Benzyloxy)phenoxy]phenyl}methanol

Database IDs

• CAS Number: 449778-82-9
• MDL Number: MFCD01814787
• PubChem SID: 162045587
• PubChem CID: 2763669

CALCULATED PROPERTIES

• Acid pKa: 14.666256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.272985
• LogD (pH = 7.4): 4.272985
• Log P: 4.272985
• Molar Refractivity: 90.1905 cm^3
• Polarizability: 35.237534 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%