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Molecule
1-Isothiocyanato-2-(Trifluoromethoxy)Benzene
CAS: 175205-33-1 · C8H4F3NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175205-33-1
- Molecular Formula
- C8H4F3NOS
- Molecular Mass
- 219.19 g/mol
Identifiers
CAS Registry Number
175205-33-1
SMILES
FC(F)(F)Oc1ccccc1N=C=S
InChI Key
ZFEJYPIWOGCCFS-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-4-2-1-3-6(7)12-5-14/h1-4H
Names and Synonyms
- 1-Isothiocyanato-2-(Trifluoromethoxy)Benzene Synonym
- Benzene, 1-isothiocyanato-2-(trifluoromethoxy)- Synonym
- 1-Isothiocyanato-2-(trifluoromethoxy)benzene Synonym
- 1-Isothiocyanato-2-trifluoromethoxybenzene Synonym
- 1-Isothiocyanato-2-[(trifluoromethyl)oxy]benzene Synonym
- 2-(Trifluoromethoxy)phenyl isothiocyanate Synonym
- 2-Isothiocyanatophenyl trifluoromethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.19 g/mol | CAS Common Chemistry |
| 219.187 g/mol | RDKit | |
| 219.18 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)OC=1C=CC=CC1N=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-4-2-1-3-6(7)12-5-14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZFEJYPIWOGCCFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isothiocyanato-2-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 3.3195000000000006 | RDKit |
| 3.3195 | RDKit | |
| Molar Refractivity | 47.811000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 218.996569408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 219.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F3NOS.
