8-bromo-1,2-dihydroquinolin-2-one

• ChemBase ID: 92232
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: [nH]1c2c(cccc2ccc1=O)Br
• Canonical SMILES: O=c1ccc2c([nH]1)c(Br)ccc2
• InChI: InChI=1S/C9H6BrNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)
• InChIKey: HGJBIJWBYATVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-bromo-1H-quinolin-2-one
• Synonyms: 8-bromo-1,2-dihydroquinolin-2-one; 8-Bromo-1,2-dihydro-2-oxoquinoline; 8-Bromoquinolin-2(1H)-one

Database IDs

• CAS Number: 67805-67-8
• MDL Number: MFCD08741409
• PubChem SID: 162078930
• PubChem CID: 10933094

CALCULATED PROPERTIES

• Acid pKa: 12.835272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.365895
• LogD (pH = 7.4): 2.3658934
• Log P: 2.365895
• Molar Refractivity: 52.902 cm^3
• Polarizability: 18.968332 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-186°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: >97%