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

• ChemBase ID: 27561
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C8H4BrNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
• InChIKey: HVPQMLZLINVIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-bromo-1H-indole-2,3-dione
• Synonyms: 6-Bromo-1H-indole-2,3-dione; 6-Bromoindole-2,3-dione; 6-Bromo Isatinic Anhydride; AKOS B018432; 6-Bromo Isatin; 6-Bromoisatin; 6-BroMoindoline-2,3-dione; 6-Bromo-1H-indole-2,3-dione; 6-Bromoindolin-2,3-dione; 6-Bromoisatin 97%

Database IDs

• CAS Number: 6326-79-0
• MDL Number: MFCD01631138
• PubChem SID: 160990868
• PubChem CID: 95716

CALCULATED PROPERTIES

• Acid pKa: 8.839196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3701072
• LogD (pH = 7.4): 2.3555655
• Log P: 2.3702962
• Molar Refractivity: 48.0978 cm^3
• Polarizability: 17.508179 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange Powder
• Melting Point: 259 - 261°C; 270-272°C; 274°C
• Hydrophobicity(logP): 1.691

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - B684485

Antimicrobial.

REFERENCES

• Benkendorff, K., et al.: J. Chem. Ecol., 26, 1037 (2000)