2-ethoxy-4-formylphenyl 4-chlorobenzoate

• ChemBase ID: 26147
• Molecular Formular: C16H13ClO4
• Molecular Mass: 304.72502
• Monoisotopic Mass: 304.05023658
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClO4/c1-2-20-15-9-11(10-18)3-8-14(15)21-16(19)12-4-6-13(17)7-5-12/h3-10H,2H2,1H3
• InChIKey: YIZWPZKKYYJJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl 4-chlorobenzoate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl 4-chlorobenzoate
• Synonyms: 2-Ethoxy-4-formylphenyl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD02580800
• PubChem SID: 160989454
• PubChem CID: 2068121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.150365
• LogD (pH = 7.4): 4.150365
• Log P: 4.150365
• Molar Refractivity: 80.4615 cm^3
• Polarizability: 30.631039 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false