5-Bromo-2-methyl-1,3-dinitrobenzene

C₇H₅BrN₂O₄CAS 95192-64-6261.03 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₇H₅BrN₂O₄
Molar mass: 261.03 g/mol
Exact mass: 259.9433 Da
logP: 2.57Crippen estimate
Polar surface area: 86.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

95192-64-6

SMILES

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

InChIKey

UOGCLPDKGPPDHM-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrN2O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,1H3

Weigh it out

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Names and synonyms

1 names

4-Bromo-2,6-dinitrotoluene

Work with 5-Bromo-2-methyl-1,3-dinitrobenzene

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-Bromo-2-fluoro-6-nitrotoluene502496-34-675 % similar TNT118-96-766 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-465 % similar Methyl 5-bromo-2-methyl-3-nitrobenzoate220514-28-362 % similar 4-Amino-2,6-dinitrotoluene19406-51-061 % similar 4-Bromo-1-methyl-2-nitrobenzene60956-26-561 % similar 4-Bromo-2-methyl-6-nitrobenzenamine77811-44-060 % similar 4-Bromo-1,2-dinitrobenzene610-38-858 % similar

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

Elsewhere

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