isoquinolin-2-ium-2-olate

• ChemBase ID: 69832
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1[n+](ccc2ccccc12)[O-]
• Canonical SMILES: [O-][n+]1ccc2c(c1)cccc2
• InChI: InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
• InChIKey: RZIAABRFQASVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-2-ium-2-olate
• IUPAC Traditional name: isoquinolin-2-ium-2-olate
• Synonyms: Isoquinoline 2-oxide; Isoquinoline N-oxide; Isoquinoline N-oxide; 异喹啉-N-氧化物; 异喹啉 N-氧化物

Database IDs

• CAS Number: 1532-72-5
• EC Number: 216-242-7
• MDL Number: MFCD00006903
• Beilstein Number: 114345
• PubChem SID: 162035557; 24851557
• PubChem CID: 290378

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.48487592
• LogD (pH = 7.4): 0.484893
• Log P: 0.48489323
• Molar Refractivity: 43.6636 cm^3
• Polarizability: 17.439768 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °C(lit.); 103-105°C
• Boiling Point: 170°C/3mm

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 98%; min 50% w/v in water
• Empirical Formula (Hill Notation): C9H7NO

DETAILS

Sigma Aldrich - 192694

Packaging
5, 25 g in glass bottle