2-(benzyloxy)-3-methoxybenzaldehyde

• ChemBase ID: 25958
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(OCc2ccccc2)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1ccccc1)C=O
• InChI: InChI=1S/C15H14O3/c1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
• InChIKey: KXBGOVZWCRLLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-(benzyloxy)-3-methoxybenzaldehyde
• Synonyms: 2-Benzyloxy-3-methoxybenzaldehyde; 2-(Benzyloxy)-3-methoxybenzaldehyde; 2-苄氧基-3-甲氧基苯甲醛

Database IDs

• CAS Number: 2011-06-5
• MDL Number: MFCD00202674
• PubChem SID: 24867210; 160989265
• PubChem CID: 1268087

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: 26.849804 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)

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: 98%
• Linear Formula: C6H5CH2OC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 434795

Packaging
1 g in poly bottle