7-bromo-1,2-dihydroquinolin-2-one

• ChemBase ID: 288802
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: O=c1[nH]c2c(ccc(Br)c2)cc1
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)cc2
• InChI: InChI=1S/C9H6BrNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1-5H,(H,11,12)
• InChIKey: QOFKBVYWLUKWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-bromo-1H-quinolin-2-one
• Synonyms: 7-Bromoquinolin-2(1H)-one; 7-Bromo-1H-quinolin-2-one

Database IDs

• CAS Number: 99465-10-8
• MDL Number: MFCD09743441
• PubChem SID: 180674333
• PubChem CID: 14221025

CALCULATED PROPERTIES

• Acid pKa: 13.7135935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.365895
• LogD (pH = 7.4): 2.3658948
• Log P: 2.365895
• Molar Refractivity: 52.902 cm^3
• Polarizability: 18.963766 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%