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2-Chlorobenzyl Mercaptan
CAS: 39718-00-8 | C7H7ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39718-00-8
Molecular Formula:
C7H7ClS
Molecular Mass:
158.65 g/mol
Names and Synonyms:
2-Chlorobenzyl Mercaptan
Benzenemethanethiol, 2-chloro-
2-Chlorobenzenemethanethiol
(2-Chlorophenyl)methanethiol
o-Chlorobenzyl mercaptan
2-Chlorobenzyl mercaptan
2-Chlorotoluene-α-thiol
(o-Chlorophenyl)methanethiol
o-Chlorobenzylthiol
Identifiers:
SMILES:
SCc1ccccc1Cl
InChI:
InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
Key Properties
Boiling Point
120-121 °C @ Press: 25 Torr
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 |
| 158.65299999999996 g/mol | RDKit | |
| 157.995698904 g/mol | RDKit | |
| Boiling Point | 120-121 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WWFIIZLHSNBNTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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 |
