methyl 3-(4-formylphenoxymethyl)benzoate

• ChemBase ID: 297655
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: COC(=O)c1cccc(c1)COc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C16H14O4/c1-19-16(18)14-4-2-3-13(9-14)11-20-15-7-5-12(10-17)6-8-15/h2-10H,11H2,1H3
• InChIKey: TUVRKWCXTIAMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-formylphenoxymethyl)benzoate
• IUPAC Traditional name: methyl 3-(4-formylphenoxymethyl)benzoate
• Synonyms: 3-[(4-Formylphenoxy)methyl]benzoic acid methyl ester; 4-[3-(Methoxycarbonyl)benzyloxy]benzaldehyde; Methyl 3-[(4-formylphenoxy)methyl]benzoate; 3-[(4-甲酰基苯氧基)甲基]苯甲酸甲酯

Database IDs

• CAS Number: 225942-73-4
• MDL Number: MFCD08064266
• PubChem SID: 180683186
• PubChem CID: 23411189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.256027
• LogD (pH = 7.4): 3.256027
• Log P: 3.256027
• Molar Refractivity: 75.7431 cm^3
• Polarizability: 28.747494 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%