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

• ChemBase ID: 164145
• Molecular Formular: C10H9Cl2NO
• Molecular Mass: 230.09056
• Monoisotopic Mass: 229.00611927
• SMILES: c1(c(cc2c(c1)NC(=O)C2)CCCl)Cl
• Canonical SMILES: ClCCc1cc2CC(=O)Nc2cc1Cl
• InChI: InChI=1S/C10H9Cl2NO/c11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h3,5H,1-2,4H2,(H,13,14)
• InChIKey: ZTQQXEPZEYIVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(2-chloroethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one
• Synonyms: 6-Chloro-5-(2-chloroethyl)-1,3-dihydro-2H-indol-2-one; 5-(2-Chloroethyl)-6-chlorooxindole; 6-Chloro-5-(2-chloroethyl)indolin-2-one; 6-Chloro-5-(2-chloroethyl)oxindole; 5-CHLOROETHYL-6-CHLORO-1,3-DIHYDRO-2H-INDOLE-2-ONE

Database IDs

• CAS Number: 118289-55-7
• PubChem SID: 162258280
• PubChem CID: 10609474

CALCULATED PROPERTIES

• Acid pKa: 12.041399
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5519981
• LogD (pH = 7.4): 2.5519884
• Log P: 2.5519981
• Molar Refractivity: 59.0116 cm^3
• Polarizability: 21.826803 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate
• Apperance: Pale Pink Solid
• Melting Point: 226-228°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%