Ethyl 5-nitrobenzofuran-2-carboxylate

C11H9NO5CAS 69604-00-8235.19 g/mol

Open in Covalent MOL file
OON+OO−O
EsterNitro

Properties

Molecular formula
C11H9NO5
Molar mass
235.19 g/mol
Exact mass
235.0481 Da
Melting point
152–153 °C
logP
2.52Crippen estimate
Polar surface area
82.6 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
69604-00-8
SMILES
CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey
ATHBGWVHAWGMAL-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3

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Names and synonyms

6 names
  • 2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester
  • 5-Nitro-2-benzofurancarboxylic acid ethyl ester
  • Ethyl 5-nitrobenzo[d]furan-2-carboxylate
  • Ethyl 5-nitrobenzo[b]furan-2-carboxylate
  • Ethyl 5-nitro-1-benzofuran-2-carboxylate
  • Ethyl 5-nitrobenzofuran-2-formate

Work with Ethyl 5-nitrobenzofuran-2-carboxylate

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-Acetyl-5-nitrobenzo[B]furan23136-39-263 % similar Ethyl 5-aminobenzofuran-2-carboxylate174775-48-561 % similar Ethyl(5-bromobenzofuran)-2-carboxylate84102-69-261 % similar 2-Benzofurancarboxylic acid ethyl ester3199-61-960 % similar 5-Nitrobenzofuran-2-carboxylic acid10242-12-359 % similar Ethyl 5-nitroindole-2-carboxylate16732-57-358 % similar Ethyl 4-nitrobenzoate99-77-457 % similar Ethyl m-nitrobenzoate618-98-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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