ethyl 4-(2-chloropropanamido)benzoate

• ChemBase ID: 72340
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(Nc1ccc(C(=O)OCC)cc1)C(Cl)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C12H14ClNO3/c1-3-17-12(16)9-4-6-10(7-5-9)14-11(15)8(2)13/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: MDHXPVGOYFJILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloropropanamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-chloropropanamido)benzoate
• Synonyms: Ethyl 4-[(2-chloropropanoyl)amino]benzoate

Database IDs

• PubChem SID: 162104314
• PubChem CID: 42599434

CALCULATED PROPERTIES

• Acid pKa: 12.68667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.677349
• LogD (pH = 7.4): 2.677347
• Log P: 2.677349
• Molar Refractivity: 66.942 cm^3
• Polarizability: 25.184826 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT