Back to Search
Benzyl Mercaptan
CAS: 100-53-8 | C7H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-53-8
Molecular Formula:
C7H8S
Molecular Mass:
124.21 g/mol
Names and Synonyms:
Benzyl Mercaptan
Benzenemethanethiol
α-Toluenethiol
Benzyl mercaptan
Benzylthiol
Thiobenzyl alcohol
Phenylmethanethiol
α-Mercaptotoluene
(Mercaptomethyl)benzene
Phenylmethyl mercaptan
α-Toluolthiol
α-Tolyl mercaptan
NSC 41897
GMP 800
Benzyl hydrosulfide
Identifiers:
SMILES:
SCc1ccccc1
InChI:
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Key Properties
Boiling Point
194-195 °C
CAS Common Chemistry
Melting Point
-30 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 124.21 g/mol | CAS Common Chemistry |
| 124.20799999999996 g/mol | RDKit | |
| 124.034671256 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_mercaptan | CAS Common Chemistry |
| Boiling Point | 194-195 °C | CAS Common Chemistry |
| Canonical SMILES | SCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UENWRTRMUIOCKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | Benzyl mercaptan | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.1163999999999996 | RDKit |
| Molar Refractivity | 39.13200000000002 | RDKit |
