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

• ChemBase ID: 27557
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: N1C(=O)C(=O)c2c1c(Cl)ccc2
• Canonical SMILES: O=C1Nc2c(C1=O)cccc2Cl
• InChI: InChI=1S/C8H4ClNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
• InChIKey: MPLXQMMMGDYXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-chloro-1H-indole-2,3-dione
• Synonyms: 7-Chloro-1H-indole-2,3-dione; 7-Chloroisatin; 7-Chloro-1H-indole-2,3-dione; 7-chloro-2,3-dihydro-1H-indole-2,3-dione; 7-Chloroisatin; 7-chloroindoline-2,3-dione; 7-氯靛红

Database IDs

• CAS Number: 7477-63-6
• MDL Number: MFCD00022796
• PubChem SID: 160990864; 24885254
• PubChem CID: 344135

CALCULATED PROPERTIES

• Acid pKa: 8.384188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2050498
• LogD (pH = 7.4): 2.1649723
• Log P: 2.2055883
• Molar Refractivity: 45.2798 cm^3
• Polarizability: 16.490795 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C; 187-191 °C; 187-191°C
• Hydrophobicity(logP): 1.541

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H4ClNO2

DETAILS

Sigma Aldrich - 675040

Packaging
1 g in glass bottle