Ethyl 3,5-dinitrobenzoate

C9H8N2O6CAS 618-71-3240.17 g/mol

Open in Covalent MOL file
OON+OO−N+OO−
EsterNitro

Properties

Molecular formula
C9H8N2O6
Molar mass
240.17 g/mol
Exact mass
240.0382 Da
Density
1.51 g/mL
Melting point
94 °C
logP
1.68Crippen estimate
Polar surface area
112.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
618-71-3
SMILES
CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey
IBQREHJPMPCXQA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3

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Names and synonyms

3 names
  • Benzoic acid, 3,5-dinitro-, ethyl ester
  • 3,5-Dinitrobenzoic acid ethyl ester
  • NSC 32741

Work with Ethyl 3,5-dinitrobenzoate

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

1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-194 % similar Ethyl m-nitrobenzoate618-98-474 % similar (3-Ethoxycarbonyl-5-nitrophenyl)boronic acid850568-37-574 % similar Ethyl 4-nitrobenzoate99-77-473 % similar Methyl 3,5-dinitrobenzoate2702-58-165 % similar Ethyl 4-Nitropyrrole-2-carboxylate5930-92-762 % similar Triethyl 1,3,5-benzenetricarboxylate4105-92-461 % similar Dimethyl 5-nitroisophthalate13290-96-561 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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