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O-(3,4,5-Trifluorophenyl) Carbonochloridothioate
CAS: 959586-39-1 | C7H2ClF3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
959586-39-1
Molecular Formula:
C7H2ClF3OS
Molecular Mass:
226.61 g/mol
Names and Synonyms:
O-(3,4,5-Trifluorophenyl) Carbonochloridothioate
Carbonochloridothioic acid, O-(3,4,5-trifluorophenyl) ester
O-(3,4,5-Trifluorophenyl) carbonochloridothioate
Identifiers:
SMILES:
Fc1cc(OC(=S)Cl)cc(F)c1F
InChI:
InChI=1S/C7H2ClF3OS/c8-7(13)12-3-1-4(9)6(11)5(10)2-3/h1-2H
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 | 226.61 g/mol | CAS Common Chemistry |
| 226.60599999999997 g/mol | RDKit | |
| 225.946698024 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(OC(=S)Cl)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF3OS/c8-7(13)12-3-1-4(9)6(11)5(10)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HWWIYFYGBRJVPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O-(3,4,5-Trifluorophenyl) carbonochloridothioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.0064 | RDKit |
| Molar Refractivity | 45.394999999999996 | RDKit |
