3-(benzyloxy)-4-methoxybenzaldehyde

• ChemBase ID: 87053
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: O(c1c(ccc(c1)C=O)OC)Cc1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)OCc1ccccc1)OC
• InChI: InChI=1S/C15H14O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: VQVQZFHUXRSRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(benzyloxy)-4-methoxybenzaldehyde
• Synonyms: 3-Benzyloxy-4-methoxybenzaldehyde; 4-BENZYLOXY-3-METHOXY BENZALDEHYDE; 4-Methoxy-3-(phenylmethoxy)benzaldehyde; 4-Methoxy-3-benzyloxybenzaldehyde; Benzylisovanillin; Isovanillin benzyl ether; NSC 196547; NSC 43750; O-Benzylisovanillin; 3-(benzyloxy)-4-methoxybenzaldehyde; 3-Benzyloxy-4-methoxybenzaldehyde; 3-苯甲氧基-4-甲氧基苯甲醛; 3-苄氧基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 2426-87-1; 6346-05-0
• EC Number: 228-752-7
• MDL Number: MFCD00003386
• Beilstein Number: 794627
• PubChem SID: 24850045; 162074169
• PubChem CID: 80671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0948787
• LogD (pH = 7.4): 3.0948787
• Log P: 3.0948787
• Molar Refractivity: 70.181 cm^3
• Polarizability: 26.847237 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 60-64°C; 60-64°C; 61-64 °C(lit.); 63-64°C
• Boiling Point: 120°C/5.3mm

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

MP Biomedicals - 05223915

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 163953

Packaging
10, 50 g in glass bottle

REFERENCES

• Tsou, H., et al.: J. Med. Chem., 52, 2289 (2009)
• Tran, T., et al.: Bioorg. Med. Chem. Lett., 19, 1650 (2009)