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Molecule
1,3,5-Trichloro-2-Isothiocyanatobenzene
CAS: 22134-07-2 · C7H2Cl3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22134-07-2
- Molecular Formula
- C7H2Cl3NS
- Molecular Mass
- 238.53 g/mol
Identifiers
CAS Registry Number
22134-07-2
SMILES
S=C=Nc1c(Cl)cc(Cl)cc1Cl
InChI Key
DSXVZIOQROMOEF-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
Names and Synonyms
- 1,3,5-Trichloro-2-Isothiocyanatobenzene Systematic Name
- Benzene, 1,3,5-trichloro-2-isothiocyanato- Synonym
- Isothiocyanic acid, 2,4,6-trichlorophenyl ester Synonym
- 1,3,5-Trichloro-2-isothiocyanatobenzene Synonym
- 2,4,6-Trichlorophenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.53 g/mol | CAS Common Chemistry |
| 238.526 g/mol | RDKit | |
| 238.51 g/mol | chempirical lib | |
| 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 |
| 4.3811 | RDKit | |
| Molar Refractivity | 56.15800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.897353104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 238.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2Cl3NS.
