3-nitro-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 68652
• Molecular Formular: C8H3F3N2O2
• Molecular Mass: 216.1168296
• Monoisotopic Mass: 216.01466201
• SMILES: C(c1cc(cc(c1)[N+](=O)[O-])C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-1-5(4-12)2-7(3-6)13(14)15/h1-3H
• InChIKey: FSQINZQIPFZWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20566-80-7
• MDL Number: MFCD03412207
• PubChem SID: 162034382
• PubChem CID: 10727433

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: 44.0738 cm^3
• Polarizability: 15.510665 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%