quinoxalin-1-ium-1-olate

• ChemBase ID: 142577
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1ccc2c(c1)ncc[n+]2[O-]
• Canonical SMILES: [O-][n+]1ccnc2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-10-6-5-9-7-3-1-2-4-8(7)10/h1-6H
• InChIKey: OARGFWQSVACNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxalin-1-ium-1-olate
• IUPAC Traditional name: quinoxalin-1-ium-1-olate
• Synonyms: 1-Oxide quinoxaline; Quinoxaline N-oxide; 喹喔啉-1-氧化物; 喹喔啉 N-氧化物

Database IDs

• CAS Number: 6935-29-1
• MDL Number: MFCD00054593
• PubChem SID: 162236804
• PubChem CID: 23363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20005868
• LogD (pH = 7.4): 0.2000592
• Log P: 0.2000592
• Molar Refractivity: 41.3579 cm^3
• Polarizability: 16.529493 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C

Safety Information

• RTECS: VD3520000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6N2O

DETAILS

Sigma Aldrich - 687847

Application
Coupling partner in Pd-catalyzed direct arylation reactions.1
Packaging
1 g in glass bottle