1-Bromo-4-isocyanobenzene

C₇H₄BrNCAS 33554-73-3182.02 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₇H₄BrN
Molar mass: 182.02 g/mol
Exact mass: 180.9527 Da
logP: 3.00Crippen estimate
Polar surface area: 4.4 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

33554-73-3

SMILES

[C-]#[N+]C1=CC=C(C=C1)Br

InChIKey

UVXCIFWBXFTMOD-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrN/c1-9-7-4-2-6(8)3-5-7/h2-5H

Weigh it out

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

Work with 1-Bromo-4-isocyanobenzene

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

1,4-Dibromobenzene106-37-650 % similar Isocyanobenzene931-54-450 % similar 4,4''-Dibromo-P-terphenyl17788-94-243 % similar 4,4′-Dibromobiphenyl92-86-443 % similar 4-Bromophenol106-41-239 % similar Tetrakis(4-bromophenyl)methane105309-59-938 % similar 4-Bromotoluene106-38-738 % similar 1-Bromo-4-chlorobenzene106-39-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromobenzonitrile2042-37-7 4-Bromobenzonitrile623-00-7 3-Bromobenzonitrile6952-59-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook