ethyl 4-(2-formylphenyl)benzoate

• ChemBase ID: 39928
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=O)(c1ccc(c2c(C=O)cccc2)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccccc1C=O
• InChI: InChI=1S/C16H14O3/c1-2-19-16(18)13-9-7-12(8-10-13)15-6-4-3-5-14(15)11-17/h3-11H,2H2,1H3
• InChIKey: GEWDTBPSTDXEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-formylphenyl)benzoate
• IUPAC Traditional name: ethyl 4-(2-formylphenyl)benzoate
• Synonyms: Ethyl 2'-formyl[1,1'-biphenyl]-4-carboxylate; 2'-Formyl-4-(ethoxycarbonyl)biphenyl; 2-[4-(Ethoxycarbonyl)phenyl]benzaldehyde; Ethyl 2'-formyl-[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 885950-48-1
• MDL Number: MFCD08276944
• PubChem SID: 161003235
• PubChem CID: 18525956

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: 29.45493 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 48 °C; 45-48°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%