2,3,6-trichloroquinoxaline

• ChemBase ID: 79418
• Molecular Formular: C8H3Cl3N2
• Molecular Mass: 233.48182
• Monoisotopic Mass: 231.93618115
• SMILES: n1c(c(nc2ccc(cc12)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(c(n2)Cl)Cl
• InChI: InChI=1S/C8H3Cl3N2/c9-4-1-2-5-6(3-4)13-8(11)7(10)12-5/h1-3H
• InChIKey: GZEGFNCRZUGIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trichloroquinoxaline
• IUPAC Traditional name: quinoxaline, 2,3,6-trichloro-
• Synonyms: 2,3,6-trichloroquinoxaline

Database IDs

• CAS Number: 2958-87-4
• MDL Number: MFCD00006721
• PubChem SID: 162044181
• PubChem CID: 18070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5515668
• LogD (pH = 7.4): 3.5515668
• Log P: 3.5515668
• Molar Refractivity: 53.9874 cm^3
• Polarizability: 21.87696 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%