ethyl 2-[(2,6-dichlorophenyl)formamido]acetate

• ChemBase ID: 40475
• Molecular Formular: C11H11Cl2NO3
• Molecular Mass: 276.11594
• Monoisotopic Mass: 275.01159858
• SMILES: c1(C(=O)NCC(=O)OCC)c(Cl)cccc1Cl
• Canonical SMILES: CCOC(=O)CNC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H11Cl2NO3/c1-2-17-9(15)6-14-11(16)10-7(12)4-3-5-8(10)13/h3-5H,2,6H2,1H3,(H,14,16)
• InChIKey: JSKAWULWNFPKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2,6-dichlorophenyl)formamido]acetate
• IUPAC Traditional name: ethyl 2-[(2,6-dichlorophenyl)formamido]acetate
• Synonyms: Ethyl 2-[(2,6-dichlorobenzoyl)amino]acetate

Database IDs

• MDL Number: MFCD00793743
• PubChem SID: 162045238
• PubChem CID: 2763515

CALCULATED PROPERTIES

• Acid pKa: 12.408366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2363367
• LogD (pH = 7.4): 2.2363331
• Log P: 2.236337
• Molar Refractivity: 65.245 cm^3
• Polarizability: 25.21058 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%