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Molecule
2-Chloro-5-(Chloromethyl)Thiazole
CAS: 105827-91-6 · C4H3Cl2NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105827-91-6
- Molecular Formula
- C4H3Cl2NS
- Molecular Mass
- 168.05 g/mol
Identifiers
CAS Registry Number
105827-91-6
SMILES
ClCc1cnc(Cl)s1
InChI Key
VRMUIVKEHJSADG-UHFFFAOYSA-N
InChI
InChI=1S/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2
Names and Synonyms
- 2-Chloro-5-(Chloromethyl)Thiazole Synonym
- Thiazole, 2-chloro-5-(chloromethyl)- Synonym
- 2-Chloro-5-(chloromethyl)thiazole Synonym
- 2-Chloro-5-thiazolylmethyl chloride Synonym
- 2-Chloro-5-chloromethyl-1,3-thiazole Synonym
- 5-Chloromethyl-2-chloro-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.05 g/mol | CAS Common Chemistry |
| 168.048 g/mol | RDKit | |
| 168.035 g/mol | chempirical lib | |
| 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 |
| 2.5353 | RDKit | |
| Molar Refractivity | 36.68100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 166.936325456 g/mol | RDKit |
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 = 168.05 g/mol. Edit any field — others recompute live.
