[3,5-bis(benzyloxy)phenyl]methanol

• ChemBase ID: 75379
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: OCc1cc(cc(c1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OCc1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H20O3/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2
• InChIKey: MHHXKZKHZMSINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(benzyloxy)phenyl]methanol
• IUPAC Traditional name: [3,5-bis(benzyloxy)phenyl]methanol
• Synonyms: 3,5-Dibenzyloxybenzyl alcohol; 3,5-Dibenzyloxybenzyl alcohol; 3,5-二苄氧基苯甲醇

Database IDs

• CAS Number: 24131-31-5
• MDL Number: MFCD01863236
• PubChem SID: 24874068; 162040297
• PubChem CID: 561476

CALCULATED PROPERTIES

• Acid pKa: 14.8575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3395
• LogD (pH = 7.4): 4.3395
• Log P: 4.3395
• Molar Refractivity: 95.0255 cm^3
• Polarizability: 37.020924 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81 °C(lit.); 78-82°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (C6H5CH2O)2C6H3CH2OH

DETAILS

Sigma Aldrich - 519200

Packaging
1 g in glass bottle