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2-Chlorothiazole
CAS: 3034-52-4 | C3H2ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3034-52-4
Molecular Formula:
C3H2ClNS
Molecular Mass:
119.58 g/mol
Names and Synonyms:
2-Chlorothiazole
Thiazole, 2-chloro-
2-Chlorothiazole
2-Chloro-1,3-thiazole
NSC 43543
Identifiers:
SMILES:
Clc1nccs1
InChI:
InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H
Key Properties
Boiling Point
34.0-34.5 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
85 °C
CAS Common Chemistry
Density
1.38 g/cm³
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 | 119.58 g/mol | CAS Common Chemistry |
| 119.576 g/mol | RDKit | |
| 118.959647744 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3782 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 34.0-34.5 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=CS1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=KLEYVGWAORGTIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | 2-Chlorothiazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 |
| LogP | 1.7965 | RDKit |
| Molar Refractivity | 27.123999999999995 | RDKit |
