2-ethoxy-4-formylphenyl 2,4-dichlorobenzoate

• ChemBase ID: 26184
• Molecular Formular: C16H12Cl2O4
• Molecular Mass: 339.17008
• Monoisotopic Mass: 338.01126422
• SMILES: c1(C(=O)Oc2c(cc(C=O)cc2)OCC)c(cc(cc1)Cl)Cl
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H12Cl2O4/c1-2-21-15-7-10(9-19)3-6-14(15)22-16(20)12-5-4-11(17)8-13(12)18/h3-9H,2H2,1H3
• InChIKey: YSIHJPBCURKXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422508
• PubChem SID: 160989491
• PubChem CID: 801798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.75441
• LogD (pH = 7.4): 4.75441
• Log P: 4.75441
• Molar Refractivity: 85.2663 cm^3
• Polarizability: 32.571804 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