2-(Bromomethyl)-3-chlorobenzonitrile

C8H5BrClNCAS 77533-18-7230.49 g/mol

Open in Covalent MOL file
NClBr
Alkyl halideAryl halideNitrile

Properties

Molecular formula
C8H5BrClN
Molar mass
230.49 g/mol
Exact mass
228.9294 Da
logP
3.11Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

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

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number
77533-18-7
SMILES
N#Cc1cccc(Cl)c1CBr
InChIKey
ZZBRTAXRIKBTMY-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrClN/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2

Weigh it out

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

Names and synonyms

3 names
  • Benzonitrile, 2-(bromomethyl)-3-chloro-
  • 2-Chloro-6-cyanobenzyl bromide
  • 2-Bromomethyl-3-chlorobenzonitrile

Work with 2-(Bromomethyl)-3-chlorobenzonitrile

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

2,6-Dichlorobenzyl bromide20443-98-561 % similar 2-Chlorobenzonitrile873-32-559 % similar 2-Cyanobenzyl bromide22115-41-953 % similar 2,3-Dichlorobenzonitrile6574-97-653 % similar 2-Amino-3-chlorobenzonitrile53312-77-950 % similar 3-Chloro-2-methylbenzonitrile54454-12-550 % similar 2-Chloro-6-fluorobenzyl bromide68220-26-850 % similar 3-Chloro-2-fluorobenzonitrile94087-40-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-6-chloro-1H-indole122531-09-3 7-Bromo-5-chloro-1H-indole292636-08-9

Elsewhere

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