3,4-bis(benzyloxy)benzaldehyde

• ChemBase ID: 106875
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
• Canonical SMILES: O=Cc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C21H18O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2
• InChIKey: XDDLXZHBWVFPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(benzyloxy)benzaldehyde
• IUPAC Traditional name: 3,4-bis(benzyloxy)benzaldehyde
• Synonyms: 3,4-DIBENZYLOXYBENZALDEHYDE; 3,4-Bis(benzyloxy)benzaldehyde; 3,4-Dibenzyloxybenzaldehyde; 3,4-Bis(phenylmethoxy)benzaldehyde; NSC 16747; Protocatechualdehyde Dibenzyl Ether; α,α'-Diphenylveratraldehyde; 3,4-Bis(benzyloxy)benzaldehyde; 3,4-双(苄氧基)苯甲醛; 3,4-二苄氧基苯甲醛

Database IDs

• CAS Number: 5447-02-9
• EC Number: 226-662-2
• MDL Number: MFCD00004776
• Beilstein Number: 1132811
• PubChem SID: 162087720; 24893769; 24860509
• PubChem CID: 79526

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: 36.457355 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 86-87°C; 91-94 °C; 91-94 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: (C6H5CH2O)2C6H3CHO

DETAILS

MP Biomedicals - 05201731

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D36003

Packaging
10 g in poly bottle