3,5-bis(benzyloxy)benzaldehyde

• ChemBase ID: 67307
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: C(=O)c1cc(cc(c1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=Cc1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H18O3/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/h1-14H,15-16H2
• InChIKey: CHUAMRVJSRBRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(benzyloxy)benzaldehyde
• IUPAC Traditional name: 3,5-bis(benzyloxy)benzaldehyde
• Synonyms: 3,5-Dibenzyloxybenzaldehyde; 3,5-Benzyloxy benzaldehyde; 3,5-Dibenzyloxybenzaldehyde; 3,5-二苄氧基苯甲醛

Database IDs

• CAS Number: 14615-72-6
• MDL Number: MFCD00075777
• PubChem SID: 162033043; 24862888
• PubChem CID: 561351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8193517
• LogD (pH = 7.4): 4.8193517
• Log P: 4.8193517
• Molar Refractivity: 94.7936 cm^3
• Polarizability: 36.456417 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.); 78-80°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (C6H5CH2O)2C6H3CHO

DETAILS

Sigma Aldrich - 368105

Packaging
1 g in glass bottle