ethyl 4-(3-formylphenoxy)benzoate

• ChemBase ID: 798783
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1(C(=O)OCC)ccc(cc1)Oc1cc(ccc1)C=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1cccc(c1)C=O
• InChI: InChI=1S/C16H14O4/c1-2-19-16(18)13-6-8-14(9-7-13)20-15-5-3-4-12(10-15)11-17/h3-11H,2H2,1H3
• InChIKey: PJNJIQPXGOSSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-formylphenoxy)benzoate
• IUPAC Traditional name: ethyl 4-(3-formylphenoxy)benzoate
• Synonyms: ethyl 4-(3-formylphenoxy)benzoate

Database IDs

• CAS Number: 1211595-76-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5463202
• LogD (pH = 7.4): 3.5463202
• Log P: 3.5463202
• Molar Refractivity: 75.6567 cm^3
• Polarizability: 28.80864 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%