4-(benzyloxy)-3-methoxyphenol

• ChemBase ID: 161807
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(cc(ccc1OCc1ccccc1)O)OC
• Canonical SMILES: COc1cc(O)ccc1OCc1ccccc1
• InChI: InChI=1S/C14H14O3/c1-16-14-9-12(15)7-8-13(14)17-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
• InChIKey: ATQAGTXPLZDYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-methoxyphenol
• IUPAC Traditional name: 4-(benzyloxy)-3-methoxyphenol
• Synonyms: 3-Methoxy-4-(phenylmethoxy)phenol; 3-Methoxy-4-benzyloxyphenol; 4-Benzyloxy-3-methoxyphenol

Database IDs

• CAS Number: 40232-88-0
• PubChem SID: 162255942
• PubChem CID: 562687

CALCULATED PROPERTIES

• Acid pKa: 9.909472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0787942
• LogD (pH = 7.4): 3.077477
• Log P: 3.0788112
• Molar Refractivity: 65.5779 cm^3
• Polarizability: 25.557207 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 76-78°C

Safety Information

• Storage Condition: Refrigerator