5-bromo-7-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 56103
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c12c(cc(cc1C(=O)C(=O)N2)Br)C
• Canonical SMILES: Brc1cc(C)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C9H6BrNO2/c1-4-2-5(10)3-6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: NPRAKNSGKOICIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-7-methyl-1H-indole-2,3-dione
• Synonyms: 5-Bromo-7-methyl-1H-indole-2,3-dione; 5-bromo-7-methylindoline-2,3-dione

Database IDs

• CAS Number: 77395-10-9
• MDL Number: MFCD00463080
• PubChem SID: 162060866
• PubChem CID: 542843

CALCULATED PROPERTIES

• Acid pKa: 8.945377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8835697
• LogD (pH = 7.4): 2.8721354
• Log P: 2.8837175
• Molar Refractivity: 53.139 cm^3
• Polarizability: 19.237722 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.19

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%