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Pentafluorophenylisothiocyanate
CAS: 35923-79-6 | C7F5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35923-79-6
Molecular Formula:
C7F5NS
Molecular Mass:
225.14 g/mol
Names and Synonyms:
Pentafluorophenylisothiocyanate
Benzene, 1,2,3,4,5-pentafluoro-6-isothiocyanato-
Benzene, pentafluoroisothiocyanato-
1,2,3,4,5-Pentafluoro-6-isothiocyanatobenzene
Pentafluorophenylisothiocyanate
Identifiers:
SMILES:
Fc1c(F)c(F)c(N=C=S)c(F)c1F
InChI:
InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.14 g/mol | CAS Common Chemistry |
| 225.141 g/mol | RDKit | |
| 224.9671611 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(N=C=S)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10 | CAS Common Chemistry |
| InChI Key | InChIKey=NGNKMRBGZPDABE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentafluorophenylisothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.1164 | RDKit |
| Molar Refractivity | 40.91799999999999 | RDKit |
