methyl 2-(2-chloro-N-methylacetamido)benzoate

• ChemBase ID: 252384
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(c(N(C(=O)CCl)C)cccc1)C(=O)OC
• Canonical SMILES: ClCC(=O)N(c1ccccc1C(=O)OC)C
• InChI: InChI=1S/C11H12ClNO3/c1-13(10(14)7-12)9-6-4-3-5-8(9)11(15)16-2/h3-6H,7H2,1-2H3
• InChIKey: PGQYXPNFFDYSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloro-N-methylacetamido)benzoate
• IUPAC Traditional name: methyl 2-(2-chloro-N-methylacetamido)benzoate
• Synonyms: methyl 2-[(chloroacetyl)(methyl)amino]benzoate

Database IDs

• MDL Number: MFCD09802026
• PubChem SID: 164308294
• PubChem CID: 21813533

CALCULATED PROPERTIES

• Acid pKa: 16.785501
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.615843
• LogD (pH = 7.4): 1.615843
• Log P: 1.615843
• Molar Refractivity: 60.8154 cm^3
• Polarizability: 23.356909 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%