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Molecule
4-Chloro-1,3-Benzenedithiol
CAS: 58593-78-5 · C6H5ClS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58593-78-5
- Molecular Formula
- C6H5ClS2
- Molecular Mass
- 176.69 g/mol
Identifiers
CAS Registry Number
58593-78-5
SMILES
Sc1ccc(Cl)c(S)c1
InChI Key
HCDLDZCJYMCKQH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
Names and Synonyms
- 4-Chloro-1,3-Benzenedithiol Systematic Name
- 1,3-Benzenedithiol, 4-chloro- Synonym
- 4-Chloro-1,3-benzenedithiol Synonym
- 4-Chloro-m-benzenedithiol Synonym
- 4-Chloro-3-mercaptothiophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.69 g/mol | CAS Common Chemistry |
| 176.693 g/mol | RDKit | |
| 178.569 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(S)C=C1S | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=HCDLDZCJYMCKQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1,3-benzenedithiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9173999999999998 | RDKit |
| 2.9174 | RDKit | |
| Molar Refractivity | 45.95600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.95211984 g/mol | RDKit |
| Boiling Point | 145-146 °C @ 13-14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 176.69 g/mol. Edit any field — others recompute live.
