2-nitro-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 95632
• Molecular Formular: C8H3F3N2O2
• Molecular Mass: 216.1168296
• Monoisotopic Mass: 216.01466201
• SMILES: FC(c1cc(c(cc1)[N+](=O)[O-])C#N)(F)F
• Canonical SMILES: N#Cc1cc(ccc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-1-2-7(13(14)15)5(3-6)4-12/h1-3H
• InChIKey: FHFVTHPGDCWXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-nitro-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-Nitro-5-(trifluoromethyl)benzonitrile; 3-Cyano-4-nitrobenzotrifluoride; 2-Cyano-4-(trifluoromethyl)nitrobenzene; 2-Nitro-5-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 16499-52-8
• MDL Number: MFCD09264505
• PubChem SID: 162082281
• PubChem CID: 26343877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6471746
• LogD (pH = 7.4): 2.6471746
• Log P: 2.6471746
• Molar Refractivity: 45.078 cm^3
• Polarizability: 15.513864 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic