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

• ChemBase ID: 74724
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: N1c2c(cccc2CC1=O)Br
• Canonical SMILES: O=C1Cc2c(N1)c(Br)ccc2
• InChI: InChI=1S/C8H6BrNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h1-3H,4H2,(H,10,11)
• InChIKey: WSUWXWBRIBGIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-bromo-1,3-dihydroindol-2-one
• Synonyms: 7-Bromo-1,3-dihydro-2H-indol-2-one; 7-Bromo-2-oxindole; 7-BROMOOXINDOLE; 7-Bromoindolin-2-one

Database IDs

• CAS Number: 320734-35-8
• MDL Number: MFCD02179613
• PubChem SID: 162039642
• PubChem CID: 2773291

CALCULATED PROPERTIES

• Acid pKa: 11.728968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8408026
• LogD (pH = 7.4): 1.8407826
• Log P: 1.8408028
• Molar Refractivity: 47.2077 cm^3
• Polarizability: 17.344728 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%