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

• ChemBase ID: 89937
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: N1c2c(cc(cc2)C(=O)CCl)CC1=O
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C10H8ClNO2/c11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8/h1-3H,4-5H2,(H,12,14)
• InChIKey: WXJWBEAGVWVEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(2-chloroacetyl)-1,3-dihydroindol-2-one
• Synonyms: 5-Chloroacetyloxindole; 5-(2-Chloroacetyl)indolin-2-one; 5-(Chloroacetyl)-1,3-dihydro-2H-indol-2-one 98%

Database IDs

• CAS Number: 65435-04-3
• MDL Number: MFCD04115734
• PubChem SID: 162076792
• PubChem CID: 2060576

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1670089
• Log P: 1.1670415
• Molar Refractivity: 54.7409 cm^3
• Polarizability: 20.081884 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.52374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1670411

PROPERTIES

Physical Property

• Melting Point: 228-232°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%