2-methyl-6-nitro-4-(trifluoromethoxy)benzonitrile

• ChemBase ID: 93887
• Molecular Formular: C9H5F3N2O3
• Molecular Mass: 246.1428096
• Monoisotopic Mass: 246.02522669
• SMILES: N#Cc1c(cc(cc1[N+](=O)[O-])OC(F)(F)F)C
• Canonical SMILES: N#Cc1c(C)cc(cc1[N+](=O)[O-])OC(F)(F)F
• InChI: InChI=1S/C9H5F3N2O3/c1-5-2-6(17-9(10,11)12)3-8(14(15)16)7(5)4-13/h2-3H,1H3
• InChIKey: QLSYNHQIVVXFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-4-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 2-methyl-6-nitro-4-(trifluoromethoxy)benzonitrile
• Synonyms: 2-Cyano-3-nitro-5-(trifluoromethoxy)toluene; 2-Cyano-3-methyl-5-(trifluoromethoxy)nitrobenzene; 2-Methyl-6-nitro-4-(trifluoromethoxy)benzonitrile

Database IDs

• MDL Number: MFCD07368732
• PubChem SID: 162080542
• PubChem CID: 26967956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.713859
• LogD (pH = 7.4): 3.713859
• Log P: 3.713859
• Molar Refractivity: 47.2158 cm^3
• Polarizability: 18.025059 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic