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1,2,4-Trichloro-5-Isothiocyanatobenzene
CAS: 23165-46-0 | C7H2Cl3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23165-46-0
Molecular Formula:
C7H2Cl3NS
Molecular Mass:
238.53 g/mol
Names and Synonyms:
1,2,4-Trichloro-5-Isothiocyanatobenzene
Benzene, 1,2,4-trichloro-5-isothiocyanato-
Isothiocyanic acid, 2,4,5-trichlorophenyl ester
1,2,4-Trichloro-5-isothiocyanatobenzene
2,4,5-Trichlorophenyl isothiocyanate
Identifiers:
SMILES:
S=C=Nc1cc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C7H2Cl3NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
Key Properties
Boiling Point
280 °C
CAS Common Chemistry
Melting Point
47-49 °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 | |
| Boiling Point | 280 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl3NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PJLRSYLEFZNICX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-49 °C | CAS Common Chemistry |
| Name | 1,2,4-Trichloro-5-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 | 4.3811 | RDKit |
| Molar Refractivity | 56.15800000000001 | RDKit |
