6-bromo-1,2-dihydroquinolin-2-one

• ChemBase ID: 63840
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: [nH]1c(=O)ccc2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C9H6BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: YLAFBGATSQRSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-bromo-1H-quinolin-2-one
• Synonyms: 6-Bromo-2(1H)-quinolone; 6-Bromo-2-hydroxyquinoline; 6-Bromo-2-quinolinol; 6-Bromocarbostyril; 6-Bromo-2(1H)-quinolinone; 6-Bromoquinolin-2(1H)-one; 6-Bromo-2(1H)-quinolinone; 6-BROMO-2(1H)-QUINOLONE; 6-溴-2(H)-喹啉

Database IDs

• CAS Number: 1810-66-8
• MDL Number: MFCD08703169
• PubChem SID: 162029579
• PubChem CID: 12378943

CALCULATED PROPERTIES

• Acid pKa: 13.901323
• 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: 18.963726 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Beige Solid
• Melting Point: >200°C; 278-280°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 96%; 98%