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

• ChemBase ID: 138687
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: COc1cc(ccc1OCc1ccccc1)CO
• Canonical SMILES: COc1cc(CO)ccc1OCc1ccccc1
• InChI: InChI=1S/C15H16O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3
• InChIKey: PDBXFVPMVYQICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-methoxyphenyl]methanol
• IUPAC Traditional name: [4-(benzyloxy)-3-methoxyphenyl]methanol
• Synonyms: 4-Benzyloxy-3-methoxybenzyl alcohol; (4-Benzyloxy-3-methoxyphenyl)methanol; 3-Methoxy-4-(benzyloxy)benzyl Alcohol; 4-(Benzyloxy)-3-methoxybenzyl Alcohol; NSC 169518; O-Benzylvanillyl Alcohol; Vanillyl Alcohol Benzyl Ether; 4-(Benzyloxy)-3-methoxy-benzyl Alcohol; 4-苄氧基-3-甲氧基苯甲醇

Database IDs

• CAS Number: 33693-48-0
• EC Number: 251-638-3
• MDL Number: MFCD00004640
• PubChem SID: 24851364; 162232938
• PubChem CID: 98832

CALCULATED PROPERTIES

• Acid pKa: 14.949274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6150267
• LogD (pH = 7.4): 2.6150267
• Log P: 2.6150267
• Molar Refractivity: 70.4129 cm^3
• Polarizability: 27.410093 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 71-73 °C(lit.); 71-73°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CH2OC6H3(OCH3)CH2OH