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Molecule
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
Identifiers
CAS Registry Number
6012-97-1
SMILES
Clc1sc(Cl)c(Cl)c1Cl
InChI Key
WZXXZHONLFRKGG-UHFFFAOYSA-N
InChI
InChI=1S/C4Cl4S/c5-1-2(6)4(8)9-3(1)7
Names and Synonyms
- 2,3,4,5-Tetrachlorothiophene Synonym
- Thiophene, 2,3,4,5-tetrachloro- Synonym
- Thiophene, tetrachloro- Synonym
- 2,3,4,5-Tetrachlorothiophene Synonym
- Tetrachlorothiophene Synonym
- Penphene Synonym
- Perchlorothiophene Synonym
- IF Synonym
- NSC 44615 Synonym
- NSC 61442 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.92 g/mol | CAS Common Chemistry |
| 221.923 g/mol | RDKit | |
| 223.797 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.84748172 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 = 221.92 g/mol. Edit any field — others recompute live.
