ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate

• ChemBase ID: 65447
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1ccc2c(c1)nc(c(n2)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-2-19-11(18)9-10(12(13,14)15)17-8-6-4-3-5-7(8)16-9/h3-6H,2H2,1H3
• InChIKey: HBIZLJRVCDTEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate
• Synonyms: Ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate

Database IDs

• CAS Number: 3885-40-3
• MDL Number: MFCD08690765
• PubChem SID: 162031186
• PubChem CID: 15365257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1089125
• LogD (pH = 7.4): 3.1089125
• Log P: 3.1089125
• Molar Refractivity: 59.454 cm^3
• Polarizability: 23.462078 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%