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Molecule
3-Chloro-4-Fluorobenzenethiol
CAS: 60811-23-6 · C6H4ClFS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60811-23-6
- Molecular Formula
- C6H4ClFS
- Molecular Mass
- 162.62 g/mol
Identifiers
CAS Registry Number
60811-23-6
SMILES
Fc1ccc(S)cc1Cl
InChI Key
SFSHSIFYTWIGSF-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
Names and Synonyms
- 3-Chloro-4-Fluorobenzenethiol Systematic Name
- Benzenethiol, 3-chloro-4-fluoro- Synonym
- 3-Chloro-4-fluorobenzenethiol Synonym
- 3-Chloro-4-fluorothiophenol Synonym
- 3-Chloro-4-fluorobenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.62 g/mol | CAS Common Chemistry |
| 162.61599999999999 g/mol | RDKit | |
| 162.616 g/mol | RDKit | |
| 162.606 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(S)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=SFSHSIFYTWIGSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-fluorobenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7678000000000003 | RDKit |
| 2.7678 | RDKit | |
| 2.72 | chempirical lib | |
| Molar Refractivity | 38.66200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.970627028 g/mol | RDKit |
| Boiling Point | 91-92 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 162.62 g/mol. Edit any field — others recompute live.
