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Molecule
2,6-Dichlorophenyl Isothiocyanate
CAS: 6590-95-0 · C7H3Cl2NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6590-95-0
- Molecular Formula
- C7H3Cl2NS
- Molecular Mass
- 204.08 g/mol
Identifiers
CAS Registry Number
6590-95-0
SMILES
S=C=Nc1c(Cl)cccc1Cl
InChI Key
SUCGVQHNGIQXGD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
Names and Synonyms
- 2,6-Dichlorophenyl Isothiocyanate Synonym
- Benzene, 1,3-dichloro-2-isothiocyanato- Synonym
- Isothiocyanic acid, 2,6-dichlorophenyl ester Synonym
- 1,3-Dichloro-2-isothiocyanatobenzene Synonym
- 2,6-Dichlorophenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.08 g/mol | CAS Common Chemistry |
| 204.08100000000002 g/mol | RDKit | |
| 204.081 g/mol | RDKit | |
| 204.068 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SUCGVQHNGIQXGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorophenyl isothiocyanate | 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 | 3.7277000000000013 | RDKit |
| 3.7277 | RDKit | |
| Molar Refractivity | 51.14800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.936325456 g/mol | RDKit |
| Boiling Point | 128-133 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 204.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2NS.
