Back to Search
2,3,4,5-Tetrachlorothiophene
CAS: 6012-97-1 | C4Cl4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6012-97-1
Molecular Formula:
C4Cl4S
Molecular Mass:
221.92 g/mol
Names and Synonyms:
2,3,4,5-Tetrachlorothiophene
Thiophene, 2,3,4,5-tetrachloro-
Thiophene, tetrachloro-
2,3,4,5-Tetrachlorothiophene
Tetrachlorothiophene
Penphene
Perchlorothiophene
IF
NSC 44615
NSC 61442
Identifiers:
SMILES:
Clc1sc(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C4Cl4S/c5-1-2(6)4(8)9-3(1)7
Key Properties
Boiling Point
233.4 °C
CAS Common Chemistry
Melting Point
30.5 °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 | 221.92 g/mol | CAS Common Chemistry |
| 221.923 g/mol | RDKit | |
| 219.84748172 g/mol | RDKit | |
| Boiling Point | 233.4 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1SC(Cl)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl4S/c5-1-2(6)4(8)9-3(1)7 | CAS Common Chemistry |
| InChI Key | InChIKey=WZXXZHONLFRKGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrachlorothiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.3617 | RDKit |
| Molar Refractivity | 44.359 | RDKit |
