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4-Chlorobenzyl Mercaptan
CAS: 6258-66-8 | C7H7ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6258-66-8
Molecular Formula:
C7H7ClS
Molecular Mass:
158.65 g/mol
Names and Synonyms:
4-Chlorobenzyl Mercaptan
Benzenemethanethiol, 4-chloro-
α-Toluenethiol, p-chloro-
4-Chlorobenzenemethanethiol
4-Chlorobenzyl mercaptan
p-Chlorobenzyl mercaptan
p-Chlorobenzenemethanethiol
(p-Chlorophenyl)methanethiol
4-Chloro-α-toluenethiol
p-Chloro-α-toluenethiol
(4-Chlorophenyl)methanethiol
4-Chlorobenzylthiol
NSC 108735
NSC 203281
p-Chlorobenzylthiol
Identifiers:
SMILES:
SCc1ccc(Cl)cc1
InChI:
InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
Key Properties
Boiling Point
66-67 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
19.5 °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 | 158.65 g/mol | CAS Common Chemistry |
| 158.653 g/mol | RDKit | |
| 157.995698904 g/mol | RDKit | |
| Boiling Point | 66-67 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GKQXPTHQTXCXEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19.5 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzyl mercaptan | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.769800000000001 | RDKit |
| Molar Refractivity | 44.142000000000024 | RDKit |
