chempirical

4-Bromophthalonitrile

C8H3BrN2CAS 70484-01-4207.03 g/mol

Open in Covalent MOL file
BrNN
Aryl halideNitrile

Properties

Molecular formula
C8H3BrN2
Molar mass
207.03 g/mol
Exact mass
205.9480 Da
logP
2.19Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

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
70484-01-4
SMILES
C1=CC(=C(C=C1Br)C#N)C#N
InChIKey
ARAONWRSVQOHIT-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H

Weigh it out

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Work with 4-Bromophthalonitrile

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-fluorobenzonitrile105942-08-364 % similar 5-Bromo-2-iodobenzonitrile121554-10-764 % similar 4-Bromo-2-chlorobenzonitrile154607-01-964 % similar 5-Bromo-2-methylbenzonitrile156001-51-364 % similar 5-Bromo-2-fluorobenzonitrile179897-89-364 % similar 4-Bromo-2-hydroxybenzonitrile288067-35-664 % similar 2-Amino-5-bromobenzonitrile39263-32-664 % similar 5-Bromo-2-hydroxybenzonitrile40530-18-564 % similar

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

Same formula

5-Bromobenzene-1,3-dicarbonitrile160892-07-9

Elsewhere

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