chempirical

4-Bromophenyl isothiocyanate

C7H4BrNSCAS 1985-12-2214.08 g/mol

Open in Covalent MOL file
SNBr
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H4BrNS
Molar mass
214.08 g/mol
Exact mass
212.9248 Da
Melting point
60–61 °C
Boiling point
140 °C (at 13 Torr)
logP
3.18Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1985-12-2
SMILES
S=C=Nc1ccc(Br)cc1
InChIKey
XQACWEBGSZBLRG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNS/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

9 names
  • Benzene, 1-bromo-4-isothiocyanato-
  • Isothiocyanic acid, p-bromophenyl ester
  • 1-Bromo-4-isothiocyanatobenzene
  • p-Bromophenyl isothiocyanate
  • Bromobenzene-4-isothiocyanate
  • Trichofytocid
  • Trichophytocid
  • NSC 72012
  • 1-Isothiocyanato-4-bromobenzene

Work with 4-Bromophenyl isothiocyanate

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

Bitoscanate4044-65-971 % similar Phenyl isothiocyanate103-72-056 % similar 4-Isothiocyanatobenzenamine15191-25-056 % similar 4-Fluorophenyl isothiocyanate1544-68-956 % similar 4-Bromophenyl isocyanate2493-02-956 % similar P-Tolyl isothiocyanate622-59-356 % similar 4-Cyanophenyl isothiocyanate2719-32-652 % similar 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene19241-24-850 % similar

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

Same formula

1-Bromo-2-isothiocyanatobenzene13037-60-0 3-Bromophenyl isothiocyanate2131-59-1 2-Bromobenzothiazole2516-40-7 7-Bromobenzothiazole767-70-4 5-Bromobenzothiazole768-11-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook