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

• ChemBase ID: 7681
• Molecular Formular: C11H6ClF3N2O2
• Molecular Mass: 290.6257496
• Monoisotopic Mass: 290.00698978
• SMILES: c1(ccc2c(c1[N+](=O)[O-])c(cc(n2)C(F)(F)F)Cl)C
• Canonical SMILES: [O-][N+](=O)c1c(C)ccc2c1c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H6ClF3N2O2/c1-5-2-3-7-9(10(5)17(18)19)6(12)4-8(16-7)11(13,14)15/h2-4H,1H3
• InChIKey: AONWLLRFRJIKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)-quinoline; 4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline 95%

Database IDs

• CAS Number: 175203-61-9
• MDL Number: MFCD00126373
• PubChem SID: 160970988
• PubChem CID: 2736620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4520497
• LogD (pH = 7.4): 4.4520497
• Log P: 4.4520497
• Molar Refractivity: 62.7517 cm^3
• Polarizability: 23.725702 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

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

Product Information

• Purity: 97%