2,6,7-trichloro-3-methylquinoxaline

• ChemBase ID: 796073
• Molecular Formular: C9H5Cl3N2
• Molecular Mass: 247.5084
• Monoisotopic Mass: 245.95183121
• SMILES: c1(cc2c(cc1Cl)nc(c(n2)Cl)C)Cl
• Canonical SMILES: Clc1cc2nc(Cl)c(nc2cc1Cl)C
• InChI: InChI=1S/C9H5Cl3N2/c1-4-9(12)14-8-3-6(11)5(10)2-7(8)13-4/h2-3H,1H3
• InChIKey: BGHYEKFIVMFWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trichloro-3-methylquinoxaline
• IUPAC Traditional name: 2,6,7-trichloro-3-methylquinoxaline
• Synonyms: 2,6,7-trichloro-3-methylquinoxaline

Database IDs

• CAS Number: 212771-50-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4627588
• LogD (pH = 7.4): 3.4627597
• Log P: 3.4627597
• Molar Refractivity: 57.5176 cm^3
• Polarizability: 23.560928 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%