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Molecule
1-Chloro-4-Isothiocyanato-2-(Trifluoromethyl)Benzene
CAS: 23163-86-2 · C8H3ClF3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23163-86-2
- Molecular Formula
- C8H3ClF3NS
- Molecular Mass
- 237.63 g/mol
Identifiers
CAS Registry Number
23163-86-2
SMILES
FC(F)(F)c1cc(N=C=S)ccc1Cl
InChI Key
AHFPRSSHNSGRCU-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
Names and Synonyms
- 1-Chloro-4-Isothiocyanato-2-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-chloro-4-isothiocyanato-2-(trifluoromethyl)- Synonym
- Isothiocyanic acid, 4-chloro-α,α,α-trifluoro-m-tolyl ester Synonym
- 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene Synonym
- 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.63 g/mol | CAS Common Chemistry |
| 237.633 g/mol | RDKit | |
| 237.623 g/mol | chempirical lib | |
| 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 |
| 4.0931 | RDKit | |
| Molar Refractivity | 51.140000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 236.962682436 g/mol | RDKit |
| Boiling Point | 115 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 237.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3ClF3NS.
