3-(2-chloroacetamido)-N-ethylbenzamide

• ChemBase ID: 251647
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(c1cc(NC(=O)CCl)ccc1)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)NC(=O)CCl
• InChI: InChI=1S/C11H13ClN2O2/c1-2-13-11(16)8-4-3-5-9(6-8)14-10(15)7-12/h3-6H,2,7H2,1H3,(H,13,16)(H,14,15)
• InChIKey: ULTGCJLPHZXKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)-N-ethylbenzamide
• IUPAC Traditional name: 3-(2-chloroacetamido)-N-ethylbenzamide
• Synonyms: 3-[(chloroacetyl)amino]-N-ethylbenzamide

Database IDs

• MDL Number: MFCD08444144
• PubChem SID: 164307557
• PubChem CID: 9449819

CALCULATED PROPERTIES

• Acid pKa: 13.136708
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1794242
• LogD (pH = 7.4): 1.1794236
• Log P: 1.1794243
• Molar Refractivity: 64.3979 cm^3
• Polarizability: 23.596758 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%