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Molecule
2,4-Dichlorothiazole
CAS: 4175-76-2 · C3HCl2NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4175-76-2
- Molecular Formula
- C3HCl2NS
- Molecular Mass
- 154.02 g/mol
Identifiers
CAS Registry Number
4175-76-2
SMILES
Clc1csc(Cl)n1
InChI Key
ICETWLGKJXCIDX-UHFFFAOYSA-N
InChI
InChI=1S/C3HCl2NS/c4-2-1-7-3(5)6-2/h1H
Names and Synonyms
- 2,4-Dichlorothiazole Systematic Name
- Thiazole, 2,4-dichloro- Synonym
- 2,4-Dichlorothiazole Synonym
- 2,4-Dichloro-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.02 g/mol | CAS Common Chemistry |
| 154.02100000000002 g/mol | RDKit | |
| 154.021 g/mol | RDKit | |
| Boiling Point | 184 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC(Cl)=CS1 | CAS Common Chemistry |
| InChI | InChI=1S/C3HCl2NS/c4-2-1-7-3(5)6-2/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=ICETWLGKJXCIDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 2,4-Dichlorothiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.4499000000000004 | RDKit |
| 2.4499 | RDKit | |
| Molar Refractivity | 32.134 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.920675392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 154.02 g/mol. Edit any field — others recompute live.
