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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 Weight:
124.20799999999996 g/mol
Names and Synonyms:
Benzyl Mercaptan
Benzyl hydrosulfide
NSC 41897
Phenylmethyl mercaptan
α-Mercaptotoluene
Phenylmethanethiol
Thiobenzyl alcohol
Benzylthiol
α-Tolyl mercaptan
(Mercaptomethyl)benzene
α-Toluolthiol
Benzyl mercaptan
α-Toluenethiol
GMP 800
Benzenemethanethiol
Identifiers:
SMILES:
SCc1ccccc1
InChI:
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.20799999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1163999999999996 | RDKit |
| molecular_mass | 124.21 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzyl_mercaptan None | Legacy Database |
| cas-boiling-point | 194-195 °C None | Legacy Database |
| cas-canonical-smile | SCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.05 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UENWRTRMUIOCKN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -30 °C None | Legacy Database |
| cas-name | Benzyl mercaptan None | Legacy Database |
| wikipedia-name | Benzyl mercaptan None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.13200000000002 | RDKit |
