methyl 4-(2-formylphenoxymethyl)benzoate

• ChemBase ID: 228986
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=O)(c1ccc(COc2c(C=O)cccc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccccc1C=O
• InChI: InChI=1S/C16H14O4/c1-19-16(18)13-8-6-12(7-9-13)11-20-15-5-3-2-4-14(15)10-17/h2-10H,11H2,1H3
• InChIKey: USZUSRQZXDALNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-formylphenoxymethyl)benzoate
• IUPAC Traditional name: methyl 4-(2-formylphenoxymethyl)benzoate
• Synonyms: 4-(2-Formyl-phenoxymethyl)-benzoic acid methyl ester

Database IDs

• CAS Number: 351335-29-0
• MDL Number: MFCD01893190
• PubChem SID: 164284896
• PubChem CID: 3455850

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: 28.749943 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.516

Product Information

• Purity: 95%