4-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 41711
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N1C(=O)Cc2c1cccc2Cl
• Canonical SMILES: O=C1Nc2c(C1)c(Cl)ccc2
• InChI: InChI=1S/C8H6ClNO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: XNSPDJAXCBZCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-chloro-1,3-dihydroindol-2-one
• Synonyms: 4-Chloro-1,3-dihydro-2H-indol-2-one; 4-Chloro-1,3-dihydro-2H-indol-2-one; 4-Chloro-2-oxindole; 4-Chloroindolin-2-one

Database IDs

• CAS Number: 20870-77-3
• MDL Number: MFCD03787567
• PubChem SID: 162046474
• PubChem CID: 1480686

CALCULATED PROPERTIES

• Acid pKa: 11.4060335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6760943
• LogD (pH = 7.4): 1.6760521
• Log P: 1.6760949
• Molar Refractivity: 44.3897 cm^3
• Polarizability: 16.36837 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C; 206-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%