2,6,7-trichloro-3-(trifluoromethyl)quinoxaline

• ChemBase ID: 100114
• Molecular Formular: C9H2Cl3F3N2
• Molecular Mass: 301.4797896
• Monoisotopic Mass: 299.92356577
• SMILES: n1c(c(nc2cc(c(cc12)Cl)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc2nc(c(nc2cc1Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C9H2Cl3F3N2/c10-3-1-5-6(2-4(3)11)17-8(12)7(16-5)9(13,14)15/h1-2H
• InChIKey: WQRJHSXHDSMZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trichloro-3-(trifluoromethyl)quinoxaline
• IUPAC Traditional name: 2,6,7-trichloro-3-(trifluoromethyl)quinoxaline
• Synonyms: 2,6,7-Trichloro-3-(trifluoromethyl)quinoxaline

Database IDs

• CAS Number: 281209-13-0
• MDL Number: MFCD09801052
• PubChem SID: 162086340
• PubChem CID: 22341073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5950885
• LogD (pH = 7.4): 4.5950885
• Log P: 4.5950885
• Molar Refractivity: 58.5278 cm^3
• Polarizability: 23.174019 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant