4-Chloro-3,5-dinitrobenzonitrile

C₇H₂ClN₃O₄CAS 1930-72-9227.56 g/mol

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Aryl halide Nitrile Nitro

Properties

Molecular formula: C₇H₂ClN₃O₄
Molar mass: 227.56 g/mol
Exact mass: 226.9734 Da
Melting point: 143–144.5 °C
logP: 2.03Crippen estimate
Polar surface area: 110.1 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2

Identifiers

CAS number

1930-72-9

SMILES

N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1

InChIKey

SCGDEDHSPCXGEC-UHFFFAOYSA-N

InChI

InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H

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Names and synonyms

4 names

Benzonitrile, 4-chloro-3,5-dinitro-
3,5-Dinitro-4-chlorobenzonitrile
NSC 74453
1-Chloro-4-cyano-2,6-dinitrobenzene

Work with 4-Chloro-3,5-dinitrobenzonitrile

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

4-Chloro-3-nitrobenzonitrile939-80-064 % similar Picryl chloride88-88-059 % similar 3,5-Dinitrobenzonitrile4110-35-458 % similar 2-Chloro-5-methyl-1,3-dinitrobenzene5264-65-356 % similar 4-Fluoro-3-nitrobenzonitrile1009-35-455 % similar 4-Cyano-2-nitrophenol3272-08-055 % similar 4-Amino-3-nitrobenzonitrile6393-40-455 % similar 4-Methyl-3-nitrobenzonitrile939-79-755 % similar

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

Elsewhere

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