2-(2-chloroacetamido)ethyl 2-chloroacetate

• ChemBase ID: 235109
• Molecular Formular: C6H9Cl2NO3
• Molecular Mass: 214.04656
• Monoisotopic Mass: 212.99594851
• SMILES: C(=O)(NCCOC(=O)CCl)CCl
• Canonical SMILES: ClCC(=O)NCCOC(=O)CCl
• InChI: InChI=1S/C6H9Cl2NO3/c7-3-5(10)9-1-2-12-6(11)4-8/h1-4H2,(H,9,10)
• InChIKey: DYAQEUGTXSANCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)ethyl 2-chloroacetate
• IUPAC Traditional name: 2-(2-chloroacetamido)ethyl 2-chloroacetate
• Synonyms: 2-[(2-chloroacetyl)amino]ethyl chloroacetate

Database IDs

• MDL Number: MFCD06357424
• PubChem SID: 164291019
• PubChem CID: 4658327

CALCULATED PROPERTIES

• Acid pKa: 12.002953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.019098636
• LogD (pH = 7.4): 0.019089157
• Log P: 0.019098757
• Molar Refractivity: 44.3128 cm^3
• Polarizability: 17.703304 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%