7-bromoisoquinolin-2-ium-2-olate

• ChemBase ID: 296088
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cc(cc2c1cc[n+](c2)[O-])Br
• Canonical SMILES: Brc1ccc2c(c1)c[n+](cc2)[O-]
• InChI: InChI=1S/C9H6BrNO/c10-9-2-1-7-3-4-11(12)6-8(7)5-9/h1-6H
• InChIKey: QLRDQGRZLHHBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoisoquinolin-2-ium-2-olate
• IUPAC Traditional name: 7-bromoisoquinolin-2-ium-2-olate
• Synonyms: 7-Bromoisoquinoline N-oxide; 7-溴异喹啉-N-氧化物

Database IDs

• EC Number: 000-000-0
• MDL Number: MFCD09953462
• PubChem SID: 180681619
• PubChem CID: 22665927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.253632
• LogD (pH = 7.4): 1.2536457
• Log P: 1.2536459
• Molar Refractivity: 51.2864 cm^3
• Polarizability: 20.120033 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%