5,7-dichloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 113110
• Molecular Formular: C8H3Cl2NO2
• Molecular Mass: 216.02092
• Monoisotopic Mass: 214.9540837
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H3Cl2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
• InChIKey: AYGGQJHJRFZDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,7-dichloro-1H-indole-2,3-dione
• Synonyms: 5,7-Dichloro-1H-indole-2,3-dione; 5,7-dichloroindoline-2,3-dione; 5,7-Dichloroisatin; 5,7-dichloro-2,3-dihydro-1H-indole-2,3-dione; 5,7-二氯靛红

Database IDs

• CAS Number: 6374-92-1
• EC Number: 228-928-3
• MDL Number: MFCD00043905
• PubChem SID: 162098364; 24882567
• PubChem CID: 80771

CALCULATED PROPERTIES

• Acid pKa: 8.378118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.809087
• LogD (pH = 7.4): 2.7684743
• Log P: 2.809633
• Molar Refractivity: 50.0846 cm^3
• Polarizability: 18.452652 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-223 °C(lit.)
• Partition Coefficient: 1.7
• Hydrophobicity(logP): 2.254

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H3Cl2NO2

DETAILS

Sigma Aldrich - 633623

Packaging
1 g in glass bottle