2-Butyl-5-nitrobenzofuran

C₁₂H₁₃NO₃CAS 133238-87-6219.24 g/mol

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Nitro

Properties

Molecular formula: C₁₂H₁₃NO₃
Molar mass: 219.24 g/mol
Exact mass: 219.0895 Da
logP: 3.68Crippen estimate
Polar surface area: 56.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H226 Flammable liquid and vapor50% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

133238-87-6

SMILES

CCCCc1cc2cc([N+](=O)[O-])ccc2o1

InChIKey

XGAJABPTUOLUAE-UHFFFAOYSA-N

InChI

InChI=1S/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzofuran, 2-butyl-5-nitro-
2-n-Butyl-5-nitrobenzofuran
2-Butyl-5-nitro-1-benzofuran

Work with 2-Butyl-5-nitrobenzofuran

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-Butylbenzofuran4265-27-453 % similar 2-Acetyl-5-nitrobenzo[B]furan23136-39-251 % similar Ethyl 5-nitrobenzofuran-2-carboxylate69604-00-851 % similar 6-Nitrocoumarin2725-81-750 % similar 5-Nitrobenzofuran-2-carboxylic acid10242-12-348 % similar (2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone141645-16-147 % similar 1-Butoxy-4-nitrobenzene7244-78-244 % similar 2-Nitronaphthalene581-89-541 % similar

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

Same formula

Benzyl 3-oxopyrrolidine-1-carboxylate130312-02-6 Benzyl 3-oxocyclobutylcarbamate130369-36-7 (S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone132836-66-9 1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid133747-57-6 (4S)-3-(1-Oxopropyl)-4-phenyl-2-oxazolidinone184363-66-4 5-Methoxy-2-methylindole-3-acetic acid2882-15-7 Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate31865-25-5 Ethyl 5-methoxy-1H-indole-2-carboxylate4792-58-9

Elsewhere

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