5-(2-bromoacetyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 77160
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: N1C(=O)Cc2c1ccc(c2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C10H8BrNO2/c11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8/h1-3H,4-5H2,(H,12,14)
• InChIKey: WHLZVVMOQHTDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoacetyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(2-bromoacetyl)-1,3-dihydroindol-2-one
• Synonyms: 5-(bromoacetyl)-2-oxoindoline; 5-(Bromoacetyl)-1,3-dihydro-2H-indol-2-one; 5-(Bromoacetyl)-2-oxindole 97%

Database IDs

• CAS Number: 105316-98-1
• MDL Number: MFCD08690294
• PubChem SID: 162042034
• PubChem CID: 22099309

CALCULATED PROPERTIES

• Acid pKa: 12.764031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3525368
• LogD (pH = 7.4): 1.3525349
• Log P: 1.3525368
• Molar Refractivity: 57.7244 cm^3
• Polarizability: 21.023598 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >225°C

Safety Information

• Storage Warning: Corrosive/Irritant/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 97%