ethyl 2-(5-amino-2,4-dichlorophenoxy)acetate

• ChemBase ID: 41650
• Molecular Formular: C10H11Cl2NO3
• Molecular Mass: 264.10524
• Monoisotopic Mass: 263.01159858
• SMILES: c1c(c(cc(c1N)Cl)Cl)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cc(N)c(cc1Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO3/c1-2-15-10(14)5-16-9-4-8(13)6(11)3-7(9)12/h3-4H,2,5,13H2,1H3
• InChIKey: KNUNWPYYVWQGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-2,4-dichlorophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(5-amino-2,4-dichlorophenoxy)acetate
• Synonyms: Ethyl 2-(5-amino-2,4-dichlorophenoxy)acetate

Database IDs

• MDL Number: MFCD00974418
• PubChem SID: 162046413
• PubChem CID: 302768

CALCULATED PROPERTIES

• Acid pKa: 19.940147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.175341
• LogD (pH = 7.4): 2.1754222
• Log P: 2.1754234
• Molar Refractivity: 62.4335 cm^3
• Polarizability: 24.160145 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%