4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline

• ChemBase ID: 6738
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: c1(ccc2c(c1[N+](=O)[O-])c(cc(n2)C(F)(F)F)OC)C
• Canonical SMILES: COc1cc(nc2c1c([N+](=O)[O-])c(cc2)C)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-6-3-4-7-10(11(6)17(18)19)8(20-2)5-9(16-7)12(13,14)15/h3-5H,1-2H3
• InChIKey: JXZITCZYZVYHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• Synonyms: 4-Methoxy-6-methyl-5-nitro-2-(trifluoromethyl)-quinoline; 4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline; 4-Methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline 97%

Database IDs

• CAS Number: 175203-62-0
• MDL Number: MFCD00126683
• PubChem SID: 160970045
• PubChem CID: 2775263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6903324
• LogD (pH = 7.4): 3.6903336
• Log P: 3.6903336
• Molar Refractivity: 64.4101 cm^3
• Polarizability: 24.291922 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%