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Molecule
2,4-Dichlorobenzenemethanethiol
CAS: 59293-67-3 · C7H6Cl2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59293-67-3
- Molecular Formula
- C7H6Cl2S
- Molecular Mass
- 193.10 g/mol
Identifiers
CAS Registry Number
59293-67-3
SMILES
SCc1ccc(Cl)cc1Cl
InChI Key
ZSPXTTVUJDSRNJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
Names and Synonyms
- 2,4-Dichlorobenzenemethanethiol Synonym
- Benzenemethanethiol, 2,4-dichloro- Synonym
- α-Toluenethiol, 2,4-dichloro- Synonym
- 2,4-Dichlorobenzenemethanethiol Synonym
- 2,4-Dichlorobenzyl mercaptan Synonym
- 2,4-Dichlorobenzyl thiol Synonym
- (2,4-Dichlorophenyl)methanethiol Synonym
- NSC 33218 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.10 g/mol | CAS Common Chemistry |
| 193.09799999999998 g/mol | RDKit | |
| 193.098 g/mol | RDKit | |
| 193.085 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSPXTTVUJDSRNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichlorobenzenemethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4232000000000005 | RDKit |
| 3.4232 | RDKit | |
| 3.39 | chempirical lib | |
| Molar Refractivity | 49.15200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 191.956726552 g/mol | RDKit |
| Boiling Point | 151-152 °C @ 29 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 193.10 g/mol. Edit any field — others recompute live.
