6-bromo-5-chloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 162786
• Molecular Formular: C8H3BrClNO2
• Molecular Mass: 260.47192
• Monoisotopic Mass: 258.90356802
• SMILES: c1c(c(cc2c1C(=O)C(=O)N2)Br)Cl
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)Br)Cl
• InChI: InChI=1S/C8H3BrClNO2/c9-4-2-6-3(1-5(4)10)7(12)8(13)11-6/h1-2H,(H,11,12,13)
• InChIKey: VILDUFSHBWCWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-chloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-bromo-5-chloro-1H-indole-2,3-dione
• Synonyms: 6-Bromo-5-chloro-isatin; 6-Bromo-5-chloro-1H-indole-2,3-dione; 6-Bromo-5-chloroindoline-2,3-dione

Database IDs

• CAS Number: 192799-05-6
• MDL Number: MFCD10566349
• PubChem SID: 162256921
• PubChem CID: 15311387

CALCULATED PROPERTIES

• Acid pKa: 8.842428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9741533
• LogD (pH = 7.4): 2.9597175
• Log P: 2.974341
• Molar Refractivity: 52.9026 cm^3
• Polarizability: 19.51747 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Reddish Powder

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 97%