ethyl 4-(4-formylphenyl)benzoate

• ChemBase ID: 811165
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1(ccc(cc1)c1ccc(cc1)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccc(cc1)C=O
• InChI: InChI=1S/C16H14O3/c1-2-19-16(18)15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h3-11H,2H2,1H3
• InChIKey: GGDSRNHFXHUEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-formylphenyl)benzoate
• IUPAC Traditional name: ethyl 4-(4-formylphenyl)benzoate
• Synonyms: 4'-FORMYL-BIPHENYL-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 70917-02-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6932585
• LogD (pH = 7.4): 3.6932585
• Log P: 3.6932585
• Molar Refractivity: 74.5521 cm^3
• Polarizability: 29.451727 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%