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

• ChemBase ID: 68152
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: N1C(=O)C(=O)c2ccc(cc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
• InChIKey: RVXLBLSGEPQBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-chloro-1H-indole-2,3-dione
• Synonyms: 6-Chloroisatin; 6-chloro-2,3-dihydro-1H-indole-2,3-dione; 6-Chloro-1H-indole-2,3-dione

Database IDs

• CAS Number: 6341-92-0
• MDL Number: MFCD00086347
• PubChem SID: 162033884
• PubChem CID: 241331

CALCULATED PROPERTIES

• Log P: 2.2055883
• Molar Refractivity: 45.2798 cm^3
• Polarizability: 16.48314 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.816681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2053893
• LogD (pH = 7.4): 2.1900892

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%