4-(2-bromoethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 162873
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: c1(cccc2c1CC(=O)N2)CCBr
• Canonical SMILES: BrCCc1cccc2c1CC(=O)N2
• InChI: InChI=1S/C10H10BrNO/c11-5-4-7-2-1-3-9-8(7)6-10(13)12-9/h1-3H,4-6H2,(H,12,13)
• InChIKey: KJFSOQQZVCONSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-(2-bromoethyl)-1,3-dihydroindol-2-one
• Synonyms: 4-(2-Bromoethyl)-1,3-dihydro-2H-indolin-2-one

Database IDs

• CAS Number: 120427-96-5
• PubChem SID: 162257008
• PubChem CID: 9991854

CALCULATED PROPERTIES

• Acid pKa: 13.239258
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1334488
• LogD (pH = 7.4): 2.1334481
• Log P: 2.1334488
• Molar Refractivity: 57.1903 cm^3
• Polarizability: 20.798685 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 153-155°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B684235

A useful synthetic intermediate.