ethyl 2-[(4-chlorophenyl)formamido]acetate

• ChemBase ID: 40772
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(NCC(=O)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,15)
• InChIKey: XYVZUPHHGNHQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)formamido]acetate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)formamido]acetate
• Synonyms: Ethyl 2-[(4-chlorobenzoyl)amino]acetate

Database IDs

• CAS Number: 39735-52-9
• MDL Number: MFCD00095955
• PubChem SID: 162045535
• PubChem CID: 587418

CALCULATED PROPERTIES

• Acid pKa: 14.673969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6322922
• LogD (pH = 7.4): 1.6322922
• Log P: 1.6322922
• Molar Refractivity: 60.4402 cm^3
• Polarizability: 23.234488 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%