6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-ol

• ChemBase ID: 40076
• Molecular Formular: C9H3Cl2F3N2O
• Molecular Mass: 283.0341296
• Monoisotopic Mass: 281.95745275
• SMILES: c1(nc2c(nc1O)cc(c(c2)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc2nc(O)c(nc2cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H3Cl2F3N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)
• InChIKey: LKTKENZRCHBOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-ol
• IUPAC Traditional name: 6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-ol
• Synonyms: 6,7-Dichloro-3-(trifluoromethyl)-2-quinoxalinol

Database IDs

• CAS Number: 477857-25-3
• MDL Number: MFCD02082668
• PubChem SID: 162044839
• PubChem CID: 2767832

CALCULATED PROPERTIES

• Acid pKa: 9.883126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.061741
• LogD (pH = 7.4): 4.060356
• Log P: 4.0617585
• Molar Refractivity: 54.9561 cm^3
• Polarizability: 21.813662 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244 °C; 242-244°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%