chempirical

3-Bromophenyl isocyanate

C7H4BrNOCAS 23138-55-8198.02 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
Boiling point
73.5 °C (at 6 Torr)
logP
2.42Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
23138-55-8
SMILES
O=C=Nc1cccc(Br)c1
InChIKey
VQVBCZQTXSHJGF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)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-3-isocyanato-
  • Isocyanic acid, m-bromophenyl ester
  • 1-Bromo-3-isocyanatobenzene
  • m-Bromophenyl isocyanate
  • 1-Isocyanato-3-bromobenzene
  • 3-Isocyanatobromobenzene

Work with 3-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Diisocyanatobenzene123-61-568 % similar 3-Bromophenyl isothiocyanate2131-59-163 % similar 3-Chlorophenyl isocyanate2909-38-857 % similar 3-Fluorophenyl isocyanate404-71-757 % similar Phenyl isocyanate103-71-956 % similar 3-Methylphenyl isocyanate621-29-455 % similar P-Phenylene diisocyanate104-49-450 % similar 3-Methoxyphenyl isocyanate18908-07-150 % similar

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

Same formula

5-Bromo-benzooxazole132244-31-6 3-Bromo-4-hydroxybenzonitrile2315-86-8 4-Bromophenyl isocyanate2493-02-9 5-Bromo-2-hydroxybenzonitrile40530-18-5

Elsewhere

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