1-Bromo-2-chloro-4-nitrobenzene

C₆H₃BrClNO₂CAS 29682-39-1236.45 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₃BrClNO₂
Molar mass: 236.45 g/mol
Exact mass: 234.9036 Da
logP: 3.01Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed83.3% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

29682-39-1

SMILES

O=[N+]([O-])c1ccc(Br)c(Cl)c1

InChIKey

YKSXEJZFIQAUHJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

Weigh it out

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

Names and synonyms

3 names

Benzene, 1-bromo-2-chloro-4-nitro-
3-Chloro-4-bromonitrobenzene
4-Bromo-3-chloronitrobenzene

Work with 1-Bromo-2-chloro-4-nitrobenzene

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

1,2-Dichloro-4-nitrobenzene99-54-768 % similar Nitrofungin619-08-965 % similar 1-Bromo-2,4-dinitrobenzene584-48-564 % similar 2-Bromo-6-chloro-4-nitroaniline99-29-661 % similar 2-Bromo-5-nitroaniline10403-47-160 % similar 2-Chloro-4-nitrotoluene121-86-860 % similar 2-Chloro-4-nitroaniline121-87-960 % similar 1-Bromo-2-fluoro-4-nitrobenzene185331-69-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-1-chloro-2-nitrobenzene16588-24-2 2-Bromo-1-chloro-4-nitrobenzene16588-26-4 2-Bromo-1-chloro-3-nitrobenzene19128-48-4 1-Bromo-3-chloro-5-nitrobenzene219817-43-3 5-Bromo-6-chloropyridine-3-carboxylic acid29241-62-1 5-Bromo-2-chloronicotinic acid29241-65-4 1-Bromo-2-chloro-3-nitrobenzene3970-37-4 1-Bromo-4-chloro-2-nitrobenzene41513-04-6

Elsewhere

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