4-(benzyloxy)-2-methoxybenzaldehyde

• ChemBase ID: 77395
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: O=Cc1c(cc(cc1)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(OCc2ccccc2)ccc1C=O
• InChI: InChI=1S/C15H14O3/c1-17-15-9-14(8-7-13(15)10-16)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: HZLNIOUBXRIFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-methoxybenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-2-methoxybenzaldehyde
• Synonyms: 5-(Benzyloxy)-2-formylanisole; 4-(Benzyloxy)-2-methoxybenzaldehyde; 2-Methoxy-4-(phenylmethoxy)benzaldehyde; 2-Methoxy-4-benzyloxybenzaldehyde; 4-Benzyloxy-2-methoxybenzaldehyde; 4-Benzyloxy-o-anisaldehyde; 4-Benzyloxy-2-methoxybenzaldehyde; 4-苯甲氧基-2-甲氧基苯甲醛

Database IDs

• CAS Number: 58026-14-5
• EC Number: 000-000-0
• MDL Number: MFCD01075699
• Beilstein Number: 1880700
• PubChem SID: 162042268
• PubChem CID: 4293990

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: 26.84763 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98°C; 93-98°C
• Boiling Point: 180°C/2mm; ca 180°C/2mm

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• Samanta, S., et al.: Bioorg. Med. Chem. Lett., 15, 3717 (2005)