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1-Chloro-2-Isothiocyanato-4-(Trifluoromethyl)Benzene
CAS: 23165-49-3 | C8H3ClF3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23165-49-3
Molecular Formula:
C8H3ClF3NS
Molecular Mass:
237.63 g/mol
Names and Synonyms:
1-Chloro-2-Isothiocyanato-4-(Trifluoromethyl)Benzene
Benzene, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)-
Isothiocyanic acid, 6-chloro-α,α,α-trifluoro-m-tolyl ester
1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene
2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
NSC 172980
Identifiers:
SMILES:
FC(F)(F)c1ccc(Cl)c(N=C=S)c1
InChI:
InChI=1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
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 |
| 237.63299999999998 g/mol | RDKit | |
| 236.962682436 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C(N=C=S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KHTMKXDMVYHDSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2-isothiocyanato-4-(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 | 4.0931000000000015 | RDKit |
| Molar Refractivity | 51.14000000000001 | RDKit |
