chempirical

4-Bromophenyl isocyanate

C7H4BrNOCAS 2493-02-9198.02 g/mol

Open in Covalent MOL file
ONBr
Aryl halideIsocyanate

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

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 4-Methylphenyl isocyanate622-58-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

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

Elsewhere

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