N-(2,4-dichlorophenyl)ethanediamide

• ChemBase ID: 39960
• Molecular Formular: C8H6Cl2N2O2
• Molecular Mass: 233.05144
• Monoisotopic Mass: 231.9806328
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)Cl)C(=O)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)C(=O)N
• InChI: InChI=1S/C8H6Cl2N2O2/c9-4-1-2-6(5(10)3-4)12-8(14)7(11)13/h1-3H,(H2,11,13)(H,12,14)
• InChIKey: QFMMVGFIMJWMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)ethanediamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)ethanediamide
• Synonyms: N~1~-(2,4-dichlorophenyl)ethanediamide

Database IDs

• CAS Number: 17738-96-4
• MDL Number: MFCD00215204
• PubChem SID: 161003267
• PubChem CID: 2766569

CALCULATED PROPERTIES

• Acid pKa: 10.389679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5716941
• LogD (pH = 7.4): 1.5714612
• Log P: 1.5716971
• Molar Refractivity: 54.1477 cm^3
• Polarizability: 20.337605 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C; 233-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%