hexachloroquinoxaline

• ChemBase ID: 90840
• Molecular Formular: C8Cl6N2
• Molecular Mass: 336.817
• Monoisotopic Mass: 333.81926409
• SMILES: n1c(c(nc2c(c(c(c(c12)Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1nc2c(nc1Cl)c(Cl)c(c(c2Cl)Cl)Cl
• InChI: InChI=1S/C8Cl6N2/c9-1-2(10)4(12)6-5(3(1)11)15-7(13)8(14)16-6
• InChIKey: ATEQFBLOHPRUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachloroquinoxaline
• IUPAC Traditional name: hexachloroquinoxaline
• Synonyms: Hexachloro-1,4-benzodiazine; Hexachloroquinoxaline

Database IDs

• CAS Number: 2958-88-5
• PubChem SID: 162077549
• PubChem CID: 13238628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.363701
• LogD (pH = 7.4): 5.363701
• Log P: 5.363701
• Molar Refractivity: 68.4018 cm^3
• Polarizability: 27.877438 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200-202°C

Safety Information

• Storage Warning: Toxic/Harmful