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Molecule
3,4-Dichloro-1,2,5-Thiadiazole
CAS: 5728-20-1 · C2Cl2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5728-20-1
- Molecular Formula
- C2Cl2N2S
- Molecular Mass
- 155.01 g/mol
Identifiers
CAS Registry Number
5728-20-1
SMILES
Clc1nsnc1Cl
InChI Key
YNZQOVYRCBAMEU-UHFFFAOYSA-N
InChI
InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1
Names and Synonyms
- 3,4-Dichloro-1,2,5-Thiadiazole Synonym
- 1,2,5-Thiadiazole, 3,4-dichloro- Synonym
- 3,4-Dichloro-1,2,5-thiadiazole Synonym
- 4,5-Dichloro-2,1,3-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.01 g/mol | CAS Common Chemistry |
| 155.00900000000001 g/mol | RDKit | |
| 155.009 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.642 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=NSN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YNZQOVYRCBAMEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dichloro-1,2,5-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.8449000000000002 | RDKit |
| 1.8449 | RDKit | |
| Molar Refractivity | 29.929000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.91592436 g/mol | RDKit |
| Boiling Point | 85 °C @ 82-85 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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 = 155.01 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
