methyl 4-[(2-chloroacetamido)methyl]benzoate

• ChemBase ID: 229275
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(c1ccc(CNC(=O)CCl)cc1)OC
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C11H12ClNO3/c1-16-11(15)9-4-2-8(3-5-9)7-13-10(14)6-12/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: MSDHDGHQLVRHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-chloroacetamido)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(2-chloroacetamido)methyl]benzoate
• Synonyms: 4-[(2-Chloro-acetylamino)-methyl]-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD03147364
• PubChem SID: 164285185
• PubChem CID: 2362607

CALCULATED PROPERTIES

• Acid pKa: 12.559193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4586816
• LogD (pH = 7.4): 1.458679
• Log P: 1.4586816
• Molar Refractivity: 60.7537 cm^3
• Polarizability: 23.363745 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%