1-nitro-2-(trifluoromethoxy)benzene

• ChemBase ID: 94160
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: O(c1ccccc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-4-2-1-3-5(6)11(12)13/h1-4H
• InChIKey: YTWBYJAWWKTPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-nitro-2-(trifluoromethoxy)benzene
• Synonyms: 1-Nitro-2-(trifluoroMethoxy)benzene; 1-Nitro-2-(trifluoromethoxy)benzene; α,α,α-trifluoro-o-nitroanisole; 1-Nitro-2-[(trifluoromethyl)oxy]benzene; 2-Nitro-alpha,alpha,alpha-trifluoroanisole; 2-Nitrophenyl trifluoromethyl ether; 2-(Trifluoromethoxy)nitrobenzene

Database IDs

• CAS Number: 1644-88-8
• MDL Number: MFCD00041010
• PubChem SID: 162080815
• PubChem CID: 12513085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3443415
• LogD (pH = 7.4): 3.3443415
• Log P: 3.3443415
• Molar Refractivity: 35.4488 cm^3
• Polarizability: 14.456631 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - T790840

2-(Trifluoromethoxy)nitrobenzene is an impurity in the preparation of Riluzole (R510000).

REFERENCES

• Nageswari, A. et al.: Anal. Chem. Ind. J., 10, 179 (2011)