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

• ChemBase ID: 27560
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c12NC(=O)C(=O)c1ccc(c2C)Cl
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C9H6ClNO2/c1-4-6(10)3-2-5-7(4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: SFWRUGVSPIELCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-chloro-7-methyl-1H-indole-2,3-dione
• Synonyms: 6-Chloro-7-methyl-1H-indole-2,3-dione; 6-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD00047220
• PubChem SID: 160990867
• PubChem CID: 4513067

CALCULATED PROPERTIES

• Acid pKa: 8.860989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7188299
• LogD (pH = 7.4): 2.7049873
• Log P: 2.7190096
• Molar Refractivity: 50.321 cm^3
• Polarizability: 18.23357 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.04

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%