4-Bromo-2-methylbenzonitrile

C₈H₆BrNCAS 67832-11-5196.05 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆BrN
Molar mass: 196.05 g/mol
Exact mass: 194.9684 Da
logP: 2.63Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.8% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation95.8% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation14.6% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

67832-11-5

SMILES

CC1=C(C=CC(=C1)Br)C#N

InChIKey

LPEBMDFRIKYFCF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3

Weigh it out

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

Work with 4-Bromo-2-methylbenzonitrile

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-Bromophthalonitrile70484-01-464 % similar 2,4-Dimethylbenzonitrile21789-36-660 % similar 4-Bromo-2-fluorobenzonitrile105942-08-356 % similar 5-Bromo-2-iodobenzonitrile121554-10-756 % similar 4-Fluoro-2-methylbenzonitrile147754-12-956 % similar 4-Bromo-2-chlorobenzonitrile154607-01-956 % similar 4-Bromo-2-hydroxybenzonitrile288067-35-656 % similar 4-Chloro-2-methylbenzonitrile50712-68-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromoindole10075-50-0 3-Bromoindole1484-27-1 5-Bromo-2-methylbenzonitrile156001-51-3 (4-Bromophenyl)acetonitrile16532-79-9 4-Cyanobenzyl bromide17201-43-3 (2-Bromophenyl)acetonitrile19472-74-3 2-Cyanobenzyl bromide22115-41-9 3-Cyanobenzyl bromide28188-41-2

Elsewhere

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