4,7-dichloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 85543
• Molecular Formular: C8H3Cl2NO2
• Molecular Mass: 216.02092
• Monoisotopic Mass: 214.9540837
• SMILES: N1c2c(ccc(c2C(=O)C1=O)Cl)Cl
• Canonical SMILES: Clc1ccc(c2c1C(=O)C(=O)N2)Cl
• InChI: InChI=1S/C8H3Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2H,(H,11,12,13)
• InChIKey: NUXYYWOWNFEMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dichloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,7-dichloro-1H-indole-2,3-dione
• Synonyms: 4,7-dichloroindoline-2,3-dione; 4,7-Dichloro-1H-indole-2,3-dione; 4,7-Dichloroisatin; 4,7-Dichloro-1H-indole-2,3-dione; 4,7-Dichloroisatin; 4,7-二氯靛红

Database IDs

• CAS Number: 18711-13-2
• EC Number: 000-000-0
• MDL Number: MFCD00047214
• Beilstein Number: 168731
• PubChem SID: 162072659; 24881720
• PubChem CID: 2734793

CALCULATED PROPERTIES

• Acid pKa: 8.299478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8089786
• LogD (pH = 7.4): 2.7607963
• Log P: 2.809633
• Molar Refractivity: 50.0846 cm^3
• Polarizability: 18.466131 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-249°C; 246-252°C; 250-252 °C(lit.)
• Partition Coefficient: 1.624

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H3Cl2NO2

DETAILS

Sigma Aldrich - 597813

Packaging
1 g in glass bottle