ethyl 4-(2-chloroacetamido)benzoate

• ChemBase ID: 26934
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C11H12ClNO3/c1-2-16-11(15)8-3-5-9(6-4-8)13-10(14)7-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: ZVRJEYAQESBSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloroacetamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-chloroacetamido)benzoate
• Synonyms: Ethyl 4-[(chloroacetyl)amino]benzoate; Ethyl 4-(2-chloroacetamido)benzoate; ethyl 4-(2-chloroacetamido)benzoate; 乙基 4-(2-氯乙酰氨基)苯酸

Database IDs

• CAS Number: 26226-72-2
• MDL Number: MFCD00018909
• PubChem SID: 160990241; 24867560
• PubChem CID: 244075

CALCULATED PROPERTIES

• Acid pKa: 12.798988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.108585
• LogD (pH = 7.4): 2.1085832
• Log P: 2.108585
• Molar Refractivity: 62.4481 cm^3
• Polarizability: 23.355656 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.); 39 - 41°C
• Hydrophobicity(logP): 2.741

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Linear Formula: ClCH2CONHC6H4CO2C2H5

DETAILS

Sigma Aldrich - 440035

Packaging
5 g in glass bottle