5-Chloro-2,4-dinitrotoluene

C₇H₅ClN₂O₄CAS 51676-74-5216.58 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₇H₅ClN₂O₄
Molar mass: 216.58 g/mol
Exact mass: 215.9938 Da
logP: 2.46Crippen estimate
Polar surface area: 86.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H317 May cause an allergic skin reaction90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

51676-74-5

SMILES

CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl

InChIKey

KPDPGZNHKMJEFZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3

Weigh it out

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

Work with 5-Chloro-2,4-dinitrotoluene

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

4,5-Dichloro-2-nitrotoluene7494-45-383 % similar 1,3-Dichloro-4,6-dinitrobenzene3698-83-771 % similar 1-Chloro-2-fluoro-4-methyl-5-nitrobenzene118664-99-666 % similar 6-Chloro-4-nitro-o-toluidine13852-51-266 % similar 1-Chloro-5-fluoro-4-methyl-2-nitrobenzene18349-11-666 % similar 2,4,5-Trichloronitrobenzene89-69-063 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-862 % similar 1-Fluoro-5-methyl-2,4-dinitrobenzene349-01-959 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-5-methyl-1,3-dinitrobenzene5264-65-3 Methyl 6-chloro-5-nitro-3-pyridinecarboxylate59237-53-5 2,4-Dinitrobenzyl chloride610-57-1 3,5-Dinitrobenzyl chloride74367-78-5

Elsewhere

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