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Molecule
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
Identifiers
CAS Registry Number
143782-23-4
SMILES
N#Cc1ccc(N=C=S)cc1C(F)(F)F
InChI Key
TYXKOMAQTWRDCR-UHFFFAOYSA-N
InChI
InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
Names and Synonyms
- 4-Isothiocyanato-2-(Trifluoromethyl)Benzonitrile Systematic Name
- Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)- Synonym
- 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile Synonym
- 4-Cyano-3-trifluoromethylphenylisothiocyanate Synonym
- 4-Isothiocyanato-2-trifluoromethylbenzonitrile Synonym
- 4-Thioisocyanato-2-(trifluoromethyl)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.20 g/mol | CAS Common Chemistry |
| 228.19799999999995 g/mol | RDKit | |
| 228.198 g/mol | RDKit | |
| 228.191 g/mol | chempirical lib | |
| 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 |
| 3.3114 | RDKit | |
| Molar Refractivity | 50.845 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 227.996903756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 228.20 g/mol. Edit any field — others recompute live.
