4-formyl-2-methoxyphenyl 4-methoxybenzoate

• ChemBase ID: 26135
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc(cc1OC)C=O
• InChI: InChI=1S/C16H14O5/c1-19-13-6-4-12(5-7-13)16(18)21-14-8-3-11(10-17)9-15(14)20-2/h3-10H,1-2H3
• InChIKey: VEHXKUNAGOJDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 4-methoxybenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 4-methoxybenzoate
• Synonyms: 4-Formyl-2-methoxyphenyl 4-methoxybenzoate; 4-Methoxy-benzoic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• CAS Number: 5420-38-2
• MDL Number: MFCD02720448
• PubChem SID: 160989442
• PubChem CID: 222143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.031841
• LogD (pH = 7.4): 3.031841
• Log P: 3.031841
• Molar Refractivity: 77.3713 cm^3
• Polarizability: 29.426054 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98°C
• Hydrophobicity(logP): 3.156

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%