methyl 3-(2-chloroacetamido)-4-methylbenzoate

• ChemBase ID: 237608
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(NC(=O)CCl)cc(C(=O)OC)ccc1C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1C)C(=O)OC
• InChI: InChI=1S/C11H12ClNO3/c1-7-3-4-8(11(15)16-2)5-9(7)13-10(14)6-12/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: URTXPUFVJPYMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetamido)-4-methylbenzoate
• IUPAC Traditional name: methyl 3-(2-chloroacetamido)-4-methylbenzoate
• Synonyms: methyl 3-[(chloroacetyl)amino]-4-methylbenzoate

Database IDs

• CAS Number: 54941-43-4
• MDL Number: MFCD06655090
• PubChem SID: 164293518
• PubChem CID: 3419339

CALCULATED PROPERTIES

• Acid pKa: 13.209206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2651982
• LogD (pH = 7.4): 2.2651978
• Log P: 2.2651982
• Molar Refractivity: 62.7407 cm^3
• Polarizability: 23.28339 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%