Back to Search
Molecule
1,3,5-Trifluoro-2-Isothiocyanatobenzene
CAS: 206761-91-3 · C7H2F3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 206761-91-3
- Molecular Formula
- C7H2F3NS
- Molecular Mass
- 189.16 g/mol
Identifiers
CAS Registry Number
206761-91-3
SMILES
Fc1cc(F)c(N=C=S)c(F)c1
InChI Key
JPISVBDECFJHDB-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
Names and Synonyms
- 1,3,5-Trifluoro-2-Isothiocyanatobenzene Synonym
- Benzene, 1,3,5-trifluoro-2-isothiocyanato- Synonym
- 1,3,5-Trifluoro-2-isothiocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.16 g/mol | CAS Common Chemistry |
| 189.161 g/mol | RDKit | |
| 189.154 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(F)C(N=C=S)=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=JPISVBDECFJHDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Trifluoro-2-isothiocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.8382000000000005 | RDKit |
| 2.8382 | RDKit | |
| Molar Refractivity | 41.002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.986004724 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
Convert
Quick conversion
MW = 189.16 g/mol. Edit any field — others recompute live.
