chempirical

1-Methoxy-4-nitro-2-(trifluoromethyl)benzene

C8H6F3NO3CAS 654-76-2221.14 g/mol

Open in Covalent MOL file
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Alkyl halideEtherNitro

Properties

Molecular formula
C8H6F3NO3
Molar mass
221.14 g/mol
Exact mass
221.0300 Da
Melting point
79–79.5 °C
logP
2.62Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
654-76-2
SMILES
COc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIKey
KGFADEJSZXEVMC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(12(13)14)4-6(7)8(9,10)11/h2-4H,1H3

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Names and synonyms

5 names
  • Benzene, 1-methoxy-4-nitro-2-(trifluoromethyl)-
  • Anisole, 4-nitro-2-(trifluoromethyl)-
  • 2-Methoxy-5-nitrobenzotrifluoride
  • NSC 88331
  • 2-Trifluoromethyl-4-nitroanisole

Work with 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene

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

1,2-Dimethoxy-4-nitrobenzene709-09-165 % similar 4-Nitro-2-(trifluoromethyl)aniline121-01-763 % similar 2-Fluoro-1-methoxy-4-nitrobenzene455-93-663 % similar 2,4-Dinitroanisole119-27-762 % similar 2-Fluoro-5-nitrobenzotrifluoride400-74-860 % similar 1-Methoxy-2-methyl-4-nitrobenzene50741-92-960 % similar 2-Methoxy-5-nitroaniline99-59-260 % similar 2-Bromo-5-nitrobenzotrifluoride367-67-959 % similar

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

Same formula

4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-5 4-Methoxy-3-nitrobenzotrifluoride394-25-2

Elsewhere

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