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4-Isothiocyanato-2-(Trifluoromethyl)Benzonitrile
CAS: 143782-23-4 | C9H3F3N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143782-23-4
Molecular Formula:
C9H3F3N2S
Molecular Mass:
228.20 g/mol
Names and Synonyms:
4-Isothiocyanato-2-(Trifluoromethyl)Benzonitrile
Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-
4-Isothiocyanato-2-(trifluoromethyl)benzonitrile
4-Cyano-3-trifluoromethylphenylisothiocyanate
4-Isothiocyanato-2-trifluoromethylbenzonitrile
4-Thioisocyanato-2-(trifluoromethyl)benzonitrile
Identifiers:
SMILES:
N#Cc1ccc(N=C=S)cc1C(F)(F)F
InChI:
InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/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 | 228.20 g/mol | CAS Common Chemistry |
| 228.19799999999995 g/mol | RDKit | |
| 227.996903756 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(N=C=S)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=TYXKOMAQTWRDCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.15 Ų | RDKit |
| LogP | 3.3113799999999998 | RDKit |
| Molar Refractivity | 50.845 | RDKit |
