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

• ChemBase ID: 265983
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c12c(NC(=O)C1=O)c(ccc2Cl)C
• Canonical SMILES: O=C1Nc2c(C1=O)c(Cl)ccc2C
• InChI: InChI=1S/C9H6ClNO2/c1-4-2-3-5(10)6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: MWCJCUFHPFXQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-chloro-7-methyl-1H-indole-2,3-dione
• Synonyms: 4-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione; 4-chloro-7-methyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 61258-72-8
• MDL Number: MFCD00047216
• PubChem SID: 164321893
• PubChem CID: 1810509

CALCULATED PROPERTIES

• Acid pKa: 8.853463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7188268
• LogD (pH = 7.4): 2.7047465
• Log P: 2.7190096
• Molar Refractivity: 50.321 cm^3
• Polarizability: 18.243177 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%