quinoxaline

• ChemBase ID: 70352
• Molecular Formular: C8H6N2
• Molecular Mass: 130.14664
• Monoisotopic Mass: 130.0530982
• SMILES: n1ccnc2ccccc12
• Canonical SMILES: c1ccc2c(c1)nccn2
• InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
• InChIKey: XSCHRSMBECNVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline
• IUPAC Traditional name: quinoxaline
• Synonyms: Benzo[a]pyrazine; Benzoparadiazine; Phenopiazine; Phenpiazine; Quinazine; Chinoxalin; Quinoxaline; Quinoxaline 98%; Quinoxaline; 1,4-Benzodiazine; Benzopyrazine; 1,4-二氮萘; 苯并吡嗪; 喹喔啉

Database IDs

• CAS Number: 91-19-0
• EC Number: 202-047-4
• MDL Number: MFCD00006719
• Beilstein Number: 109351
• Merck Index: 148078
• PubChem SID: 24853610; 24899205; 162036072
• PubChem CID: 7045
• CHEBI ID: 36616
• CHEMBL: 39444
• Chemspider ID: 21106470
• KEGG ID: C18575
• Wikipedia Title: Quinoxaline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2989825
• LogD (pH = 7.4): 1.2990772
• Log P: 1.2990783
• Molar Refractivity: 37.4504 cm^3
• Polarizability: 16.121582 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-32°C; 27-34°C; 29-32 °C(lit.)
• Boiling Point: 220-223 °C(lit.); 220-223°C; 220-223°C
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.124; 1.124 g/mL at 25 °C(lit.)
• pKa: 0.60

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: VD1225000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0%; 95+%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C8H6N2

DETAILS

MP Biomedicals - 05217245

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152012

Purity: 99%

Sigma Aldrich - Q1603

Packaging
25 g in glass bottle

Sigma Aldrich - 22710

Packaging
100 g in glass bottle