butyl 4-(2-chloroacetamido)benzoate

• ChemBase ID: 233369
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)OCCCC
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C13H16ClNO3/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3,(H,15,16)
• InChIKey: OAGNXKQRLZIKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-(2-chloroacetamido)benzoate
• IUPAC Traditional name: butyl 4-(2-chloroacetamido)benzoate
• Synonyms: butyl 4-[(chloroacetyl)amino]benzoate

Database IDs

• CAS Number: 106214-24-8
• MDL Number: MFCD00791332
• PubChem SID: 164289279
• PubChem CID: 236731

CALCULATED PROPERTIES

• Acid pKa: 12.798925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.075676
• LogD (pH = 7.4): 3.0756743
• Log P: 3.075676
• Molar Refractivity: 71.5731 cm^3
• Polarizability: 27.014297 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.799

Product Information

• Purity: 95%