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2-Mercaptobenzenemethanol
CAS: 4521-31-7 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4521-31-7
Molecular Formula:
C7H8OS
Molecular Weight:
140.207 g/mol
Names and Synonyms:
2-Mercaptobenzenemethanol
(2-Sulfanylphenyl)methanol
(2-Mercaptophenyl)methanol
2-(Hydroxymethyl)thiophenol
2-Sulfanylbenzenemethanol
2-(Hydroxymethyl)benzenethiol
o-(Hydroxymethyl)benzenethiol
2-Mercaptobenzyl alcohol
Thiosalicyl alcohol
o-Mercaptobenzyl alcohol
2-Mercaptobenzenemethanol
Benzyl alcohol, o-mercapto-
Benzenemethanol, 2-mercapto-
Identifiers:
SMILES:
OCc1ccccc1S
InChI:
InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
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 | 140.207 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4676 | RDKit |
| molecular_mass | 140.21 g/mol | Legacy Database |
| cas-boiling-point | 85 °C @ Press: 1 x 10-3 Torr None | Legacy Database |
| cas-canonical-smile | OCC=1C=CC=CC1S None | Legacy Database |
| cas-inchi | InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FYWFCRHZXORPFH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 30-31 °C None | Legacy Database |
| cas-name | 2-Mercaptobenzenemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.61680000000001 | RDKit |
