6-chloro-5-(2-chloroacetyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 89938
• Molecular Formular: C10H7Cl2NO2
• Molecular Mass: 244.07408
• Monoisotopic Mass: 242.98538383
• SMILES: N1c2c(cc(c(c2)Cl)C(=O)CCl)CC1=O
• Canonical SMILES: ClCC(=O)c1cc2CC(=O)Nc2cc1Cl
• InChI: InChI=1S/C10H7Cl2NO2/c11-4-9(14)6-1-5-2-10(15)13-8(5)3-7(6)12/h1,3H,2,4H2,(H,13,15)
• InChIKey: LWWVMDRRHHCTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(2-chloroacetyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-5-(2-chloroacetyl)-1,3-dihydroindol-2-one
• Synonyms: 5-(2-Chloroacetyl)-6-chloro-2-oxindole; 6-Chloro-5-chloroacetyl-2-oxoindoline; 5-Chloroacetyl-6-chloro-1,3-dihydroindol-2H-indone-2-one; 6-Chloro-5-(chloroacetyl)-1,3-dihydro-2H-indol-2-one 97%; 6-chloro-5-(2-chloroacetyl)indolin-2-one; 5-CHLOROACETYL-6-CHLOROOXINDOLE

Database IDs

• CAS Number: 118307-04-3
• MDL Number: MFCD04115735
• PubChem SID: 162076793
• PubChem CID: 3730946

CALCULATED PROPERTIES

• Acid pKa: 11.389984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7710856
• LogD (pH = 7.4): 1.7710419
• Log P: 1.7710862
• Molar Refractivity: 59.5457 cm^3
• Polarizability: 22.039127 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: 202-206°C; 211-213°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%