5,6-dichloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 63535
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: N1C(=O)Cc2cc(c(Cl)cc12)Cl
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1,3H,2H2,(H,11,12)
• InChIKey: ADDAYZCZQHOPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,6-dichloro-1,3-dihydroindol-2-one
• Synonyms: 5,6-Dichloroindolin-2-one

Database IDs

• CAS Number: 71293-59-9
• MDL Number: MFCD08692699
• PubChem SID: 162029274
• PubChem CID: 10943539

CALCULATED PROPERTIES

• Acid pKa: 12.899029
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2801394
• LogD (pH = 7.4): 2.2801383
• Log P: 2.2801394
• Molar Refractivity: 49.1945 cm^3
• Polarizability: 18.326239 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%