2-chloro-7-(trifluoromethyl)quinoxaline

• ChemBase ID: 68211
• Molecular Formular: C9H4ClF3N2
• Molecular Mass: 232.5896696
• Monoisotopic Mass: 232.00151048
• SMILES: n1c(cnc2ccc(cc12)C(F)(F)F)Cl
• Canonical SMILES: FC(c1ccc2c(c1)nc(cn2)Cl)(F)F
• InChI: InChI=1S/C9H4ClF3N2/c10-8-4-14-6-2-1-5(9(11,12)13)3-7(6)15-8/h1-4H
• InChIKey: QZIICAUFDSJYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-(trifluoromethyl)quinoxaline
• IUPAC Traditional name: 2-chloro-7-(trifluoromethyl)quinoxaline
• Synonyms: 2-Chloro-7-trifluoromethylquinoxaline; 2-Chloro-7-(trifluoromethyl)quinoxaline

Database IDs

• CAS Number: 883-94-3
• MDL Number: MFCD13193272
• PubChem SID: 162033943
• PubChem CID: 21313161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0011446
• LogD (pH = 7.4): 3.0011487
• Log P: 3.0011487
• Molar Refractivity: 49.2902 cm^3
• Polarizability: 19.146416 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%