methyl 3,5-dichloro-2-(2-chloroacetamido)benzoate

• ChemBase ID: 254094
• Molecular Formular: C10H8Cl3NO3
• Molecular Mass: 296.53442
• Monoisotopic Mass: 294.95697616
• SMILES: c1(c(c(cc(c1)Cl)Cl)NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1c(Cl)cc(cc1C(=O)OC)Cl
• InChI: InChI=1S/C10H8Cl3NO3/c1-17-10(16)6-2-5(12)3-7(13)9(6)14-8(15)4-11/h2-3H,4H2,1H3,(H,14,15)
• InChIKey: BQUHWTMYNAGXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dichloro-2-(2-chloroacetamido)benzoate
• IUPAC Traditional name: methyl 3,5-dichloro-2-(2-chloroacetamido)benzoate
• Synonyms: methyl 3,5-dichloro-2-[(chloroacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD09802062
• PubChem SID: 164310004
• PubChem CID: 25323874

CALCULATED PROPERTIES

• Acid pKa: 11.139324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6098654
• LogD (pH = 7.4): 3.609791
• Log P: 3.6098664
• Molar Refractivity: 67.3091 cm^3
• Polarizability: 25.462332 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.91

Product Information

• Purity: 95%