4-Bromophenyl isocyanate

C₇H₄BrNOCAS 2493-02-9198.02 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₄BrNO
Molar mass: 198.02 g/mol
Exact mass: 196.9476 Da
Melting point: 37–41 °C
Boiling point: 226 °C
logP: 2.42Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H312 Harmful in contact with skin89.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled89.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled14.9% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

2493-02-9

SMILES

O=C=Nc1ccc(Br)cc1

InChIKey

CZQIJQFTRGDODI-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-bromo-4-isocyanato-
Isocyanic acid, p-bromophenyl ester
1-Bromo-4-isocyanatobenzene
p-Bromocarbanil
p-Bromophenyl isocyanate
NSC 8037

Work with 4-Bromophenyl isocyanate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

p-Phenylene diisocyanate104-49-471 % similar 4-Chlorophenyl isocyanate104-12-158 % similar Phenyl isocyanate103-71-956 % similar Methylene diphenyl diisocyanate101-68-856 % similar 4-Fluorophenyl isocyanate1195-45-556 % similar 4-Bromophenyl isothiocyanate1985-12-256 % similar 4,4′,4′′-Triphenylmethane triisocyanate2422-91-556 % similar Diphenylmethane diisocyanate26447-40-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-benzooxazole132244-31-6 2-Bromophenyl isocyanate1592-00-3 3-Bromophenyl isocyanate23138-55-8 3-Bromo-4-hydroxybenzonitrile2315-86-8 4-Bromo-2-hydroxybenzonitrile288067-35-6 5-Bromo-2-hydroxybenzonitrile40530-18-5

Elsewhere

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