4-bromo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 53715
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: N1C(=O)Cc2c1cccc2Br
• Canonical SMILES: O=C1Nc2c(C1)c(Br)ccc2
• InChI: InChI=1S/C8H6BrNO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: XQQPPAZTHUEMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-bromo-1,3-dihydroindol-2-one
• Synonyms: 4-Bromo-2,3-dihydro-1H-indol-2-one; 4-Bromooxindole; 4-Bromo-1,3-dihydro-2H-indol-2-one; 4-Bromo-2-oxindole

Database IDs

• CAS Number: 99365-48-7
• MDL Number: MFCD06659911
• PubChem SID: 162058478
• PubChem CID: 2763190

CALCULATED PROPERTIES

• Acid pKa: 11.560609
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8408024
• LogD (pH = 7.4): 1.8407729
• Log P: 1.8408028
• Molar Refractivity: 47.2077 cm^3
• Polarizability: 17.341105 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-208°C; 216 - 218 °C; 216-218°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%