5-Bromo-2-iodobenzonitrile

C₇H₃BrINCAS 121554-10-7307.92 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃BrIN
Molar mass: 307.92 g/mol
Exact mass: 306.8494 Da
logP: 2.93Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed83.3% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

121554-10-7

SMILES

N#Cc1cc(Br)ccc1I

InChIKey

JIGKPMMZNMQXDL-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrIN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

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Names and synonyms

1 names

Benzonitrile, 5-bromo-2-iodo-

Work with 5-Bromo-2-iodobenzonitrile

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 5-Bromo-2-methylbenzonitrile156001-51-361 % similar 5-Bromo-2-fluorobenzonitrile179897-89-356 % similar 2-Amino-5-bromobenzonitrile39263-32-656 % similar 5-Bromo-2-hydroxybenzonitrile40530-18-556 % similar 5-Bromo-2-chlorobenzonitrile57381-44-956 % similar 4-Bromo-2-methylbenzonitrile67832-11-556 % similar 2-Iodobenzonitrile4387-36-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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