1-Bromo-3,5-dinitrobenzene

C₆H₃BrN₂O₄CAS 18242-39-2247.00 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₃BrN₂O₄
Molar mass: 247.00 g/mol
Exact mass: 245.9276 Da
Melting point: 77 °C
logP: 2.27Crippen estimate
Polar surface area: 86.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18242-39-2

SMILES

O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1

InChIKey

OLDMYNWXIGPOCI-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H

Weigh it out

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

Names and synonyms

3 names

Benzene, 1-bromo-3,5-dinitro-
5-Bromo-1,3-dinitrobenzene
3,5-Dinitrobromobenzene

Work with 1-Bromo-3,5-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

3,5-Dibromonitro benzene6311-60-091 % similar 1-Bromo-3-fluoro-5-nitrobenzene7087-65-274 % similar 1-Bromo-3-chloro-5-nitrobenzene219817-43-371 % similar 1,3,5-Trinitrobenzene99-35-471 % similar 3-Bromo-5-nitrobenzaldehyde355134-13-367 % similar 1-Bromo-3-methoxy-5-nitrobenzene16618-67-065 % similar 3-Bromo-5-nitrobenzotrifluoride630125-49-465 % similar 1-Bromo-3-nitrobenzene585-79-564 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2,4-dinitrobenzene584-48-5 4-Bromo-1,2-dinitrobenzene610-38-8 5-Bromo-3-nitropyridine-2-carboxylic acid954240-89-2

Elsewhere

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