2,3,6,7-tetrachloroquinoxaline

• ChemBase ID: 75336
• Molecular Formular: C8H2Cl4N2
• Molecular Mass: 267.92688
• Monoisotopic Mass: 265.89720879
• SMILES: n1c(c(nc2cc(c(cc12)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc2nc(Cl)c(nc2cc1Cl)Cl
• InChI: InChI=1S/C8H2Cl4N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H
• InChIKey: GQWLQHHUPKCOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7-tetrachloroquinoxaline
• IUPAC Traditional name: 2,3,6,7-tetrachloroquinoxaline
• Synonyms: 2,3,6,7-Tetrachloro-1,4-benzodiazine; 2,3,6,7-Tetrachloroquinoxaline; 2,3,6,7-Tetrachloroquinoxaline; 2,3,6,7-四氯喹喔啉

Database IDs

• CAS Number: 25983-14-6
• MDL Number: MFCD00012333
• PubChem SID: 162040254; 24858562
• PubChem CID: 4097168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1556115
• LogD (pH = 7.4): 4.1556115
• Log P: 4.1556115
• Molar Refractivity: 58.7922 cm^3
• Polarizability: 23.843706 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176 °C(lit.); 174-176°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Safety Statements: 26-27-28.1-36/39

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H2Cl4N2

DETAILS

Sigma Aldrich - 307149

Packaging
1 g in glass bottle