1,4-dimethyl 2-(2-chloroacetamido)benzene-1,4-dicarboxylate

• ChemBase ID: 26938
• Molecular Formular: C12H12ClNO5
• Molecular Mass: 285.68038
• Monoisotopic Mass: 285.04040017
• SMILES: c1(c(NC(=O)CCl)cc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C12H12ClNO5/c1-18-11(16)7-3-4-8(12(17)19-2)9(5-7)14-10(15)6-13/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: MCJXWDAWSRTYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-(2-chloroacetamido)benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-(2-chloroacetamido)benzene-1,4-dicarboxylate
• Synonyms: Dimethyl 2-[(chloroacetyl)amino]terephthalate

Database IDs

• CAS Number: 325763-68-6
• MDL Number: MFCD02342053
• PubChem SID: 160990245
• PubChem CID: 2068113

CALCULATED PROPERTIES

• Acid pKa: 11.753628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4052536
• LogD (pH = 7.4): 2.4052355
• Log P: 2.405254
• Molar Refractivity: 69.7248 cm^3
• Polarizability: 26.045109 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false