ethyl 4-amino-3,5-dichlorobenzoate

• ChemBase ID: 78839
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: O=C(c1cc(c(c(c1)Cl)N)Cl)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2,12H2,1H3
• InChIKey: MIDALAPASRDTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3,5-dichlorobenzoate
• IUPAC Traditional name: ethyl 4-amino-3,5-dichlorobenzoate
• Synonyms: Ethyl 4-amino-3,5-dichlorobenzoate

Database IDs

• CAS Number: 74878-31-2
• MDL Number: MFCD00016636
• PubChem SID: 162043602
• PubChem CID: 99328

CALCULATED PROPERTIES

• Acid pKa: 15.9304695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.712692
• LogD (pH = 7.4): 2.7126942
• Log P: 2.7126942
• Molar Refractivity: 57.1419 cm^3
• Polarizability: 21.58088 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant