ethyl 2-[(2-chlorophenyl)formamido]acetate

• ChemBase ID: 40478
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(C(=O)NCC(=O)OCC)c(Cl)cccc1
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,15)
• InChIKey: QNFWTLCXVVBTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-chlorophenyl)formamido]acetate
• IUPAC Traditional name: ethyl 2-[(2-chlorophenyl)formamido]acetate
• Synonyms: Ethyl 2-[(2-chlorobenzoyl)amino]acetate

Database IDs

• CAS Number: 66824-94-0
• MDL Number: MFCD00793745
• PubChem SID: 162045241
• PubChem CID: 2729286

CALCULATED PROPERTIES

• Acid pKa: 13.524896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6322922
• LogD (pH = 7.4): 1.6322919
• Log P: 1.6322922
• Molar Refractivity: 60.4402 cm^3
• Polarizability: 23.247778 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%