2-Nitro-4-(trifluoromethyl)benzonitrile

• CAS: 778-94-9
• Catalog Number: ACM778949
• Category: Other Products
• Molecular Weight: 216.12g/mol
• Molecular Formula: C8H3F3N2O2
• IUPAC Name: 2-nitro-4-(trifluoromethyl)benzonitrile
• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
• InChI Key: BQCWLXXZTCLGSZ-UHFFFAOYSA-N
• Complexity: 301
• Covalently-Bonded Unit Count: 1
• EC Number: 212-298-1
• Exact Mass: 216.014662g/mol
• Formal Charge: 0
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Heavy Atom Count: 15
• Monoisotopic Mass: 216.014662g/mol
• NSC Number: 88323
• Rotatable Bond Count: 0
• UNII: E6Z0MKD079
• XLogP3: 1.9