3-(trifluoromethyl)quinoxalin-2-ol

• ChemBase ID: 65467
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: c1(nc2c(nc1O)cccc2)C(F)(F)F
• Canonical SMILES: Oc1nc2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
• InChIKey: NOGLKXWLUDJZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)quinoxalin-2-ol
• IUPAC Traditional name: 3-(trifluoromethyl)quinoxalin-2-ol
• Synonyms: 3-(Trifluoromethyl)quinoxalin-2-ol; 3-(Trifluoromethyl)quinoxalin-2-ol; 2-Hydroxy-3-(trifluoromethyl)quinoxaline

Database IDs

• CAS Number: 58457-64-0
• MDL Number: MFCD00243991
• PubChem SID: 162031206
• PubChem CID: 611792

CALCULATED PROPERTIES

• Acid pKa: 10.019299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8536565
• LogD (pH = 7.4): 2.8526435
• Log P: 2.8536694
• Molar Refractivity: 45.3465 cm^3
• Polarizability: 17.802277 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 249 °C; 248-249°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%