4-Bromo-3-nitrobenzonitrile

C₇H₃BrN₂O₂CAS 89642-49-9227.02 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

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

Identifiers

CAS number

89642-49-9

SMILES

C1=CC(=C(C=C1C#N)[N+](=O)[O-])Br

InChIKey

FXRMUJPWDOLCLX-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-Bromo-3-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-Fluoro-3-nitrobenzonitrile1009-35-463 % similar 4-Cyano-2-nitrophenol3272-08-063 % similar 4-Amino-3-nitrobenzonitrile6393-40-463 % similar 4-Methyl-3-nitrobenzonitrile939-79-763 % similar 4-Chloro-3-nitrobenzonitrile939-80-063 % similar 3-Fluoro-4-nitrobenzonitrile218632-01-059 % similar 3-Methyl-4-nitrobenzonitrile96784-54-259 % similar 2,5-Dibromonitrobenzene3460-18-258 % similar

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

Same formula

2-Bromo-5-nitrobenzonitrile134604-07-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook