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

• ChemBase ID: 64559
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N1(C(=O)Cc2c1cccc2Br)C
• Canonical SMILES: O=C1Cc2c(N1C)cccc2Br
• InChI: InChI=1S/C9H8BrNO/c1-11-8-4-2-3-7(10)6(8)5-9(11)12/h2-4H,5H2,1H3
• InChIKey: YYTXVBYHPIORNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884855-68-9
• MDL Number: MFCD10699229
• PubChem SID: 162030298
• PubChem CID: 16737939

CALCULATED PROPERTIES

• Acid pKa: 12.999546
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7048689
• LogD (pH = 7.4): 1.7048678
• Log P: 1.7048689
• Molar Refractivity: 50.3236 cm^3
• Polarizability: 19.148783 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%