5-Nitroguaiacol sodium salt

C7H6NNaO4CAS 67233-85-6191.12 g/mol

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ON+O−OO−Na+
EtherNitroPhenol

Properties

Molecular formula
C7H6NNaO4
Molar mass
191.12 g/mol
Exact mass
191.0195 Da
logP
0.93Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
67233-85-6
SMILES
COc1ccc([N+]([O-])=O)cc1[O-].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

11 names
  • Phenol, 2-methoxy-5-nitro-, sodium salt (1:1)
  • Phenol, 2-methoxy-5-nitro-, sodium salt
  • Atonik
  • Sodium 2-methoxy-5-nitrophenoxide
  • Atonik G
  • Sodium 2-methoxy-5-nitrophenolate
  • Sodium 5-nitroguaiacol
  • Atonik (old)
  • Atonik PRO
  • Sodium 5-nitroguaiacolate
  • 2-Methoxy-5-nitrophenol sodium salt

Work with 5-Nitroguaiacol sodium salt

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

5-Nitroguaiacol636-93-1Free acid

Similar compounds

1,2-Dimethoxy-4-nitrobenzene709-09-167 % similar 2,4-Dinitroanisole119-27-763 % similar 1-Methoxy-2-methyl-4-nitrobenzene50741-92-962 % similar 2-Methoxy-5-nitroaniline99-59-262 % similar 2-Fluoro-1-methoxy-4-nitrobenzene455-93-660 % similar 2-Chloro-1-methoxy-4-nitrobenzene4920-79-060 % similar 2-Bromo-1-methoxy-4-nitrobenzene5197-28-460 % similar 2-Iodo-1-methoxy-4-nitrobenzene5399-03-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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