ethyl 2-amino-4,5-dichlorobenzoate

• ChemBase ID: 70456
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(=O)(c1c(cc(c(c1)Cl)Cl)N)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)5-3-6(10)7(11)4-8(5)12/h3-4H,2,12H2,1H3
• InChIKey: YCSGBGFAINYTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5-dichlorobenzoate
• IUPAC Traditional name: ethyl 2-amino-4,5-dichlorobenzoate
• Synonyms: Ethyl 2-amino-4,5-dichlorobenzoate

Database IDs

• CAS Number: 1108668-25-2
• MDL Number: MFCD10566266
• PubChem SID: 162036172
• PubChem CID: 53404555

CALCULATED PROPERTIES

• Acid pKa: 18.160213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3626857
• LogD (pH = 7.4): 3.362694
• Log P: 3.362694
• Molar Refractivity: 57.1419 cm^3
• Polarizability: 21.5948 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%