6,7-dichloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 256253
• Molecular Formular: C8H3Cl2NO2
• Molecular Mass: 216.02092
• Monoisotopic Mass: 214.9540837
• SMILES: c12NC(=O)C(=O)c1ccc(c2Cl)Cl
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C8H3Cl2NO2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: XTXIILHWOQZVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6,7-dichloro-1H-indole-2,3-dione
• Synonyms: 6,7-dichloro-1H-indole-2,3-dione

Database IDs

• CAS Number: 18711-12-1
• MDL Number: MFCD03618551
• PubChem SID: 164312163
• PubChem CID: 16786802

CALCULATED PROPERTIES

• Acid pKa: 8.3076515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.808991
• LogD (pH = 7.4): 2.7616532
• Log P: 2.809633
• Molar Refractivity: 50.0846 cm^3
• Polarizability: 18.483784 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%