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Molecule
Pentafluorophenylisothiocyanate
CAS: 35923-79-6 · C7F5NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35923-79-6
- Molecular Formula
- C7F5NS
- Molecular Mass
- 225.14 g/mol
Identifiers
CAS Registry Number
35923-79-6
SMILES
Fc1c(F)c(F)c(N=C=S)c(F)c1F
InChI Key
NGNKMRBGZPDABE-UHFFFAOYSA-N
InChI
InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
Names and Synonyms
- Pentafluorophenylisothiocyanate Common Name
- Benzene, 1,2,3,4,5-pentafluoro-6-isothiocyanato- Synonym
- Benzene, pentafluoroisothiocyanato- Synonym
- 1,2,3,4,5-Pentafluoro-6-isothiocyanatobenzene Synonym
- Pentafluorophenylisothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.14 g/mol | CAS Common Chemistry |
| 225.141 g/mol | RDKit | |
| 225.134 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.9671611 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 225.14 g/mol. Edit any field — others recompute live.
