5-bromo-6-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 269092
• Molecular Formular: C8H5BrClNO
• Molecular Mass: 246.4884
• Monoisotopic Mass: 244.92430347
• SMILES: N1c2c(cc(c(c2)Cl)Br)CC1=O
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Cl)Br
• InChI: InChI=1S/C8H5BrClNO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1,3H,2H2,(H,11,12)
• InChIKey: CMVLRCJWRRXOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-6-chloro-1,3-dihydroindol-2-one
• Synonyms: 5-bromo-6-chloro-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD12174765
• PubChem SID: 164325002
• PubChem CID: 43457502

CALCULATED PROPERTIES

• Acid pKa: 12.8995495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4448476
• LogD (pH = 7.4): 2.4448462
• Log P: 2.4448476
• Molar Refractivity: 52.0125 cm^3
• Polarizability: 19.338186 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%