2-Bromo-5-nitrobenzonitrile

C₇H₃BrN₂O₂CAS 134604-07-2227.02 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Nitro

Properties

Molecular formula: C₇H₃BrN₂O₂
Molar mass: 227.02 g/mol
Exact mass: 225.9378 Da
logP: 2.23Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

134604-07-2

SMILES

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

InChIKey

RKODNVITKISFKU-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H

Weigh it out

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

Names and synonyms

1 names

1-Cyano-2-bromo-5-nitrobenzene

Work with 2-Bromo-5-nitrobenzonitrile

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-Nitrophthalonitrile31643-49-971 % similar 2-Chloro-5-nitrobenzonitrile16588-02-663 % similar 2-Fluoro-5-nitrobenzonitrile17417-09-363 % similar 2-Cyano-4-nitroaniline17420-30-363 % similar 2-Methyl-5-nitrobenzonitrile939-83-363 % similar 2-Amino-3-bromo-5-nitrobenzonitrile17601-94-463 % similar 1-Bromo-2-chloro-4-nitrobenzene29682-39-159 % similar 2-Chloro-4-nitrobenzonitrile28163-00-059 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3-nitrobenzonitrile89642-49-9

Elsewhere

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