4-chloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 16329
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c1ccc2c(c1Cl)C(=O)C(=O)N2
• Canonical SMILES: O=C1Nc2c(C1=O)c(Cl)ccc2
• InChI: InChI=1S/C8H4ClNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
• InChIKey: HSYFISNDMZKGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-chloro-1H-indole-2,3-dione
• Synonyms: 4-chloro-1H-indole-2,3-dione; 4-Chloroisatin; 4-chloroindoline-2,3-dione; 4-chloro-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 6344-05-4
• MDL Number: MFCD00129178
• PubChem SID: 160979636
• PubChem CID: 96047

CALCULATED PROPERTIES

• Acid pKa: 8.825337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.205393
• LogD (pH = 7.4): 2.1903892
• Log P: 2.2055883
• Molar Refractivity: 45.2798 cm^3
• Polarizability: 16.49483 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C; 258°CC
• Hydrophobicity(logP): 1.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%