5-bromo-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 37029
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1(ccc2c(c1)CC(=O)N2C)Br
• Canonical SMILES: Brc1ccc2c(c1)CC(=O)N2C
• InChI: InChI=1S/C9H8BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3
• InChIKey: WARSUKBSFLACOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-1-methyl-3H-indol-2-one
• Synonyms: 5-Bromo-1-methyl-2-oxoindoline 97%; 5-bromo-1-methyl-2-oxoindoline; 5-Bromo-1-methyl-1,3-dihydro-2H-indol-2-one; 5-Bromo-1-methyl-1,3-dihydro-indol-2-one

Database IDs

• CAS Number: 20870-90-0
• MDL Number: MFCD00464061
• PubChem SID: 161000336
• PubChem CID: 2432666

CALCULATED PROPERTIES

• Acid pKa: 11.8041525
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7048687
• LogD (pH = 7.4): 1.7048517
• Log P: 1.7048689
• Molar Refractivity: 50.3236 cm^3
• Polarizability: 19.147825 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C; 132-133°C
• Hydrophobicity(logP): 2.006

Safety Information

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

Product Information

• Purity: 95%; 97%