4-Bromo-2,6-dichlorobenzonitrile

C₇H₂BrCl₂NCAS 99835-27-5250.90 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₂BrCl₂N
Molar mass: 250.90 g/mol
Exact mass: 248.8748 Da
logP: 3.63Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H312 Harmful in contact with skin100% of notifiers
H411 Toxic to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P273, P280, P302+P352, P317, P321, P362+P364, P391, P501

Identifiers

CAS number

99835-27-5

SMILES

C1=C(C=C(C(=C1Cl)C#N)Cl)Br

InChIKey

NKWBLKGGKNHCSU-UHFFFAOYSA-N

InChI

InChI=1S/C7H2BrCl2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H

Weigh it out

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Work with 4-Bromo-2,6-dichlorobenzonitrile

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

2,4,6-Trichlorobenzonitrile6575-05-962 % similar 2,6-Dichlorobenzonitrile1194-65-660 % similar 4-Bromo-2-chlorobenzonitrile154607-01-957 % similar 5-Bromo-3-chloropyridine-2-carbonitrile945557-04-053 % similar 4-Bromo-2,6-difluorobenzonitrile123843-67-452 % similar 2,6-Dichloro-4-(trifluoromethyl)benzonitrile157021-61-952 % similar 5-Bromo-2-chlorobenzonitrile57381-44-952 % similar 5-Bromo-1,2,3-trichlorobenzene21928-51-850 % similar

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

Elsewhere

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