chempirical

1-Bromo-4-fluoro-2-isothiocyanatobenzene

C7H3BrFNSCAS 175205-35-3232.07 g/mol

Open in Covalent MOL file
FBrNS
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H3BrFNS
Molar mass
232.07 g/mol
Exact mass
230.9154 Da
logP
3.32Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
175205-35-3
SMILES
Fc1ccc(Br)c(N=C=S)c1
InChIKey
LPYALAIWRFVCHN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H

Weigh it out

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

Names and synonyms

2 names
  • Benzene, 1-bromo-4-fluoro-2-isothiocyanato-
  • 2-Bromo-5-fluorophenyl isothiocyanate

Work with 1-Bromo-4-fluoro-2-isothiocyanatobenzene

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

4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-760 % similar 3-Fluorophenyl isothiocyanate404-72-849 % similar 4-Fluorophenyl isothiocyanate1544-68-948 % similar 1,2-Dibromo-4-fluorobenzene2369-37-148 % similar 1-Bromo-2,4-difluorobenzene348-57-245 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-444 % similar 2-Bromo-5-fluorobenzonitrile57381-39-243 % similar 2-Bromo-5-fluorobenzenamine1003-99-243 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook