Back to Search
1-Chloro-4-Isothiocyanato-2-(Trifluoromethyl)Benzene
CAS: 23163-86-2 | C8H3ClF3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23163-86-2
Molecular Formula:
C8H3ClF3NS
Molecular Mass:
237.63 g/mol
Names and Synonyms:
1-Chloro-4-Isothiocyanato-2-(Trifluoromethyl)Benzene
Benzene, 1-chloro-4-isothiocyanato-2-(trifluoromethyl)-
Isothiocyanic acid, 4-chloro-α,α,α-trifluoro-m-tolyl ester
1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate
Identifiers:
SMILES:
FC(F)(F)c1cc(N=C=S)ccc1Cl
InChI:
InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
Key Properties
Boiling Point
115 °C @ Press: 12 Torr
CAS Common Chemistry
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 | 237.63 g/mol | CAS Common Chemistry |
| 237.633 g/mol | RDKit | |
| 236.962682436 g/mol | RDKit | |
| Boiling Point | 115 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(N=C=S)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AHFPRSSHNSGRCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene | 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 | 4.093100000000001 | RDKit |
| Molar Refractivity | 51.140000000000015 | RDKit |
