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1,3,5-Trichloro-2-Isothiocyanatobenzene
CAS: 22134-07-2 | C7H2Cl3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22134-07-2
Molecular Formula:
C7H2Cl3NS
Molecular Mass:
238.53 g/mol
Names and Synonyms:
1,3,5-Trichloro-2-Isothiocyanatobenzene
Benzene, 1,3,5-trichloro-2-isothiocyanato-
Isothiocyanic acid, 2,4,6-trichlorophenyl ester
1,3,5-Trichloro-2-isothiocyanatobenzene
2,4,6-Trichlorophenyl isothiocyanate
Identifiers:
SMILES:
S=C=Nc1c(Cl)cc(Cl)cc1Cl
InChI:
InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
Key Properties
Melting Point
80-81 °C
CAS Common Chemistry
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 | 238.53 g/mol | CAS Common Chemistry |
| 238.526 g/mol | RDKit | |
| 236.897353104 g/mol | RDKit | |
| Canonical SMILES | S=C=NC=1C(Cl)=CC(Cl)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=DSXVZIOQROMOEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | 1,3,5-Trichloro-2-isothiocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.381100000000001 | RDKit |
| Molar Refractivity | 56.15800000000001 | RDKit |
