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

• ChemBase ID: 16307
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: c12C(=O)C(=O)Nc1cccc2Br
• Canonical SMILES: O=C1Nc2c(C1=O)c(Br)ccc2
• InChI: InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
• InChIKey: ITRAKBJPMLKWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-bromo-1H-indole-2,3-dione
• Synonyms: 4-bromo-1H-indole-2,3-dione; 4-Bromoisatin; 4-Bromo-1H-indole-2,3-dione; 4-Bromoisatin 98%

Database IDs

• CAS Number: 20780-72-7
• MDL Number: MFCD03618555
• PubChem SID: 160979614
• PubChem CID: 4500012

CALCULATED PROPERTIES

• Acid pKa: 8.844602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3701096
• LogD (pH = 7.4): 2.3557446
• Log P: 2.3702962
• Molar Refractivity: 48.0978 cm^3
• Polarizability: 17.510904 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C; 253-256°C
• Hydrophobicity(logP): 1.691

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%