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

• ChemBase ID: 286997
• Molecular Formular: C8H5BrClNO
• Molecular Mass: 246.4884
• Monoisotopic Mass: 244.92430347
• SMILES: O=C1Nc2c(cc(Cl)cc2Br)C1
• Canonical SMILES: O=C1Cc2c(N1)c(Br)cc(c2)Cl
• InChI: InChI=1S/C8H5BrClNO/c9-6-3-5(10)1-4-2-7(12)11-8(4)6/h1,3H,2H2,(H,11,12)
• InChIKey: ULFMXQCBEHNLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-bromo-5-chloro-1,3-dihydroindol-2-one
• Synonyms: 7-Bromo-5-chloroindolin-2-one

Database IDs

• CAS Number: 215433-19-5
• MDL Number: MFCD09038485
• PubChem SID: 180672528
• PubChem CID: 21915597

CALCULATED PROPERTIES

• Acid pKa: 12.394481
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4448473
• LogD (pH = 7.4): 2.4448433
• Log P: 2.4448476
• Molar Refractivity: 52.0125 cm^3
• Polarizability: 19.32524 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%