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1,2-Dichloro-4-Isothiocyanatobenzene
CAS: 6590-94-9 | C7H3Cl2NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6590-94-9
Molecular Formula:
C7H3Cl2NS
Molecular Mass:
204.08 g/mol
Names and Synonyms:
1,2-Dichloro-4-Isothiocyanatobenzene
Benzene, 1,2-dichloro-4-isothiocyanato-
Isothiocyanic acid, 3,4-dichlorophenyl ester
1,2-Dichloro-4-isothiocyanatobenzene
3,4-Dichlorophenyl isothiocyanate
NSC 220236
3,4-Dichloro-1-isothiocyanatobenzene
Identifiers:
SMILES:
S=C=Nc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
Key Properties
Boiling Point
134.8-135.9 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
178 °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 | 204.08 g/mol | CAS Common Chemistry |
| 204.081 g/mol | RDKit | |
| 202.936325456 g/mol | RDKit | |
| Boiling Point | 134.8-135.9 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OSBIEFWIIINTNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-isothiocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.7277000000000005 | RDKit |
| Molar Refractivity | 51.14800000000001 | RDKit |
