4,5-dichlorobenzene-1,2-dicarboxamide

• ChemBase ID: 149588
• Molecular Formular: C8H6Cl2N2O2
• Molecular Mass: 233.05144
• Monoisotopic Mass: 231.9806328
• SMILES: c1c(c(cc(c1Cl)Cl)C(=O)N)C(=O)N
• Canonical SMILES: NC(=O)c1cc(Cl)c(cc1C(=O)N)Cl
• InChI: InChI=1S/C8H6Cl2N2O2/c9-5-1-3(7(11)13)4(8(12)14)2-6(5)10/h1-2H,(H2,11,13)(H2,12,14)
• InChIKey: KGIXKEAUEDTQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorobenzene-1,2-dicarboxamide
• IUPAC Traditional name: 4,5-dichlorobenzene-1,2-dicarboxamide
• Synonyms: 4,5-Dichlorophthalamide; 4,5-二氯酞酰胺

Database IDs

• CAS Number: 147699-62-5
• MDL Number: MFCD00192012
• PubChem SID: 24866446; 162243751
• PubChem CID: 688244

CALCULATED PROPERTIES

• Acid pKa: 12.771252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.88261575
• LogD (pH = 7.4): 0.8826174
• Log P: 0.88261575
• Molar Refractivity: 53.8244 cm^3
• Polarizability: 19.979805 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H2-1,2-(CONH2)2

DETAILS

Sigma Aldrich - 422657

Packaging
5 g in glass bottle