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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 Weight:
154.02100000000002 g/mol
Names and Synonyms:
2,4-Dichlorothiazole
2,4-Dichloro-1,3-thiazole
2,4-Dichlorothiazole
Thiazole, 2,4-dichloro-
Identifiers:
SMILES:
Clc1csc(Cl)n1
InChI:
InChI=1S/C3HCl2NS/c4-2-1-7-3(5)6-2/h1H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.02 g/mol | Legacy Database |
| cas-boiling-point | 184 °C | Legacy Database | |
| cas-canonical-smile | ClC1=NC(Cl)=CS1 | Legacy Database | |
| cas-inchi | InChI=1S/C3HCl2NS/c4-2-1-7-3(5)6-2/h1H | Legacy Database | |
| cas-inchi-key | InChIKey=ICETWLGKJXCIDX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 42-43 °C | Legacy Database | |
| cas-name | 2,4-Dichlorothiazole | Legacy Database | |
| LogP | 2.4499000000000004 | RDKit | |
| Molecular | Molecular Weight | 154.02100000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.920675392 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 12.89 Ų | RDKit |
| Molar | Molar Refractivity | 32.134 | RDKit |
