Back to Search
2-Chloro-5-(Chloromethyl)Thiazole
CAS: 105827-91-6 | C4H3Cl2NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105827-91-6
Molecular Formula:
C4H3Cl2NS
Molecular Mass:
168.05 g/mol
Names and Synonyms:
2-Chloro-5-(Chloromethyl)Thiazole
Thiazole, 2-chloro-5-(chloromethyl)-
2-Chloro-5-(chloromethyl)thiazole
2-Chloro-5-thiazolylmethyl chloride
2-Chloro-5-chloromethyl-1,3-thiazole
5-Chloromethyl-2-chloro-1,3-thiazole
Identifiers:
SMILES:
ClCc1cnc(Cl)s1
InChI:
InChI=1S/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2
Key Properties
Melting Point
31 °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 | 168.05 g/mol | CAS Common Chemistry |
| 168.048 g/mol | RDKit | |
| 166.936325456 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=C(S1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRMUIVKEHJSADG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-(chloromethyl)thiazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.5353000000000003 | RDKit |
| Molar Refractivity | 36.68100000000001 | RDKit |
