4-(benzyloxy)-2-hydroxybenzaldehyde

• ChemBase ID: 302427
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1ccc(cc1)COc1ccc(c(c1)O)C=O
• Canonical SMILES: O=Cc1ccc(cc1O)OCc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-9-12-6-7-13(8-14(12)16)17-10-11-4-2-1-3-5-11/h1-9,16H,10H2
• InChIKey: AMLKEDBYDOCGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-2-hydroxybenzaldehyde
• Synonyms: 4-Benzyloxy-2-hydroxybenzaldehyde; 4-Benzyloxysalicylaldehyde; 4-苯甲氧基-2-羟基苯甲醛

Database IDs

• CAS Number: 52085-14-0
• MDL Number: MFCD01075698
• Beilstein Number: 982995

CALCULATED PROPERTIES

• Acid pKa: 8.300053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5983024
• LogD (pH = 7.4): 3.5479105
• Log P: 3.5989847
• Molar Refractivity: 65.6987 cm^3
• Polarizability: 24.932753 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 99%