4,6-dichloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 66655
• Molecular Formular: C8H3Cl2NO2
• Molecular Mass: 216.02092
• Monoisotopic Mass: 214.9540837
• SMILES: N1C(=O)C(=O)c2c(cc(cc12)Cl)Cl
• Canonical SMILES: Clc1cc2NC(=O)C(=O)c2c(c1)Cl
• InChI: InChI=1S/C8H3Cl2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)
• InChIKey: CGCVHJCZBIYRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,6-dichloro-2,3-dihydro-1H-indole-2,3-dione; 4,6-dichloro-1H-indole-2,3-dione
• Synonyms: 4,6-dichloroindoline-2,3-dione; 4,6-Dichloroisatin

Database IDs

• CAS Number: 18711-15-4
• MDL Number: MFCD01971146
• PubChem SID: 162032392
• PubChem CID: 251908

CALCULATED PROPERTIES

• Acid pKa: 8.721721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8093853
• LogD (pH = 7.4): 2.7904372
• Log P: 2.809633
• Molar Refractivity: 50.0846 cm^3
• Polarizability: 18.463945 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%