chempirical

Pentafluorophenylisothiocyanate

C7F5NSCAS 35923-79-6225.14 g/mol

Open in Covalent MOL file
FFFNSFF
Aryl halideIsothiocyanate

Properties

Molecular formula
C7F5NS
Molar mass
225.14 g/mol
Exact mass
224.9672 Da
logP
3.12Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
35923-79-6
SMILES
Fc1c(F)c(F)c(N=C=S)c(F)c1F
InChIKey
NGNKMRBGZPDABE-UHFFFAOYSA-N
InChI
InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 1,2,3,4,5-pentafluoro-6-isothiocyanato-
  • Benzene, pentafluoroisothiocyanato-
  • 1,2,3,4,5-Pentafluoro-6-isothiocyanatobenzene

Work with Pentafluorophenylisothiocyanate

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

1,3,5-Trifluoro-2-isothiocyanatobenzene206761-91-346 % similar 4-Fluorophenyl isothiocyanate1544-68-939 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-039 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-838 % similar Bitoscanate4044-65-938 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-237 % similar 2-Fluorophenyl isothiocyanate38985-64-737 % similar 3,4-Difluorophenyl isothiocyanate113028-75-435 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook