ethyl 2,4-dichlorobenzoate

• ChemBase ID: 84611
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O=C(c1ccc(cc1Cl)Cl)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
• InChIKey: ZBBGAUHWTZKKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dichlorobenzoate
• IUPAC Traditional name: ethyl 2,4-dichlorobenzoate
• Synonyms: ethyl 2,4-dichlorobenzoate

Database IDs

• MDL Number: MFCD00277702
• PubChem SID: 162071727
• PubChem CID: 42026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.54162
• LogD (pH = 7.4): 3.54162
• Log P: 3.54162
• Molar Refractivity: 52.4415 cm^3
• Polarizability: 20.428242 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true