chempirical

4-Methoxy-3-nitrobenzotrifluoride

C8H6F3NO3CAS 394-25-2221.14 g/mol

Open in Covalent MOL file
OFFFN+OO−
Alkyl halideEtherNitro

Properties

Molecular formula
C8H6F3NO3
Molar mass
221.14 g/mol
Exact mass
221.0300 Da
Melting point
47–49 °C
Boiling point
90–95 °C (at 0.5 Torr)
logP
2.62Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
394-25-2
SMILES
COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
MAAFHLOZHBKYTG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3

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Names and synonyms

6 names
  • Benzene, 1-methoxy-2-nitro-4-(trifluoromethyl)-
  • Anisole, 2-nitro-4-(trifluoromethyl)-
  • 1-Methoxy-2-nitro-4-(trifluoromethyl)benzene
  • 2-Nitro-4-(trifluoromethyl)anisole
  • NSC 88325
  • 1-Methoxy-2-nitro-4-trifluoromethylbenzene

Work with 4-Methoxy-3-nitrobenzotrifluoride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Nitro-4-(trifluoromethyl)aniline400-98-663 % similar 2,4-Dinitroanisole119-27-762 % similar 1,4-Dimethoxy-2-nitrobenzene89-39-462 % similar 1-Methoxy-4-methyl-2-nitrobenzene119-10-860 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-260 % similar 1-Chloro-2-nitro-4-(trifluoromethyl)benzene121-17-559 % similar 4-Bromo-1-methoxy-2-nitrobenzene33696-00-359 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-759 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-5 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene654-76-2

Elsewhere

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