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Molecule
2-Thiazolamine, 4-(Chloromethyl)-, Hydrochloride (1:1)
CAS: 59608-97-8 · C4H6Cl2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59608-97-8
- Molecular Formula
- C4H6Cl2N2S
- Molecular Mass
- 185.08 g/mol
Identifiers
CAS Registry Number
59608-97-8
SMILES
Cl.N=c1[nH]c(CCl)cs1
InChI Key
NMAKJOWVEDTHOA-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClN2S.ClH/c5-1-3-2-8-4(6)7-3;/h2H,1H2,(H2,6,7);1H
Names and Synonyms
- 2-Thiazolamine, 4-(Chloromethyl)-, Hydrochloride (1:1) Synonym
- 2-Thiazolamine, 4-(chloromethyl)-, hydrochloride (1:1) Synonym
- 2-Thiazolamine, 4-(chloromethyl)-, monohydrochloride Synonym
- 4-(Chloromethyl)-2-thiazolamine hydrochloride Synonym
- 4-(Chloromethyl)-1,3-thiazol-2-ylamine hydrochloride Synonym
- 4-(Chloromethyl)thiazol-2-ylamine hydrochloride Synonym
- 2-Amino-4-chloromethylthiazole monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.08 g/mol | CAS Common Chemistry |
| 185.079 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCC=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN2S.ClH/c5-1-3-2-8-4(6)7-3;/h2H,1H2,(H2,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NMAKJOWVEDTHOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Thiazolamine, 4-(chloromethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.71627 | RDKit |
| 1.7163 | RDKit | |
| Molar Refractivity | 41.32940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.962874552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 185.08 g/mol. Edit any field — others recompute live.
