chempirical

Sodium M-nitrobenzoate

C7H4NNaO4CAS 827-95-2189.10 g/mol

Open in Covalent MOL file
O−ON+O−ONa+
Carboxylic acidNitro

Properties

Molecular formula
C7H4NNaO4
Molar mass
189.10 g/mol
Exact mass
189.0038 Da
logP
0.91Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
827-95-2
SMILES
[O-]C(=O)c1cccc([N+]([O-])=O)c1.[Na+]
InChIKey
NAYNAVYGCVWYIT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);

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Names and synonyms

4 names
  • Benzoic acid, 3-nitro-, sodium salt (1:1)
  • Benzoic acid, m-nitro-, sodium salt
  • Benzoic acid, 3-nitro-, sodium salt
  • Sodium 3-nitrobenzoate

Work with Sodium M-nitrobenzoate

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

3,3′-Dinitrobenzophenone21222-05-964 % similar 3-Nitrobenzoyl bromide13277-62-861 % similar 3-Nitrobenzoyl chloride121-90-459 % similar 3-Nitrobenzophenone2243-80-359 % similar 1-(3-Nitrophenyl)-1-propanone17408-16-159 % similar 3-Nitrophenacyl bromide2227-64-759 % similar Sodium m-fluorobenzoate499-57-055 % similar Monochrome yellow 1 sodium salt584-42-955 % similar

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

Elsewhere

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