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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 Mass:
140.21 g/mol
Names and Synonyms:
2-Mercaptobenzenemethanol
Benzenemethanol, 2-mercapto-
Benzyl alcohol, o-mercapto-
2-Mercaptobenzenemethanol
o-Mercaptobenzyl alcohol
Thiosalicyl alcohol
2-Mercaptobenzyl alcohol
o-(Hydroxymethyl)benzenethiol
2-(Hydroxymethyl)benzenethiol
2-Sulfanylbenzenemethanol
2-(Hydroxymethyl)thiophenol
(2-Mercaptophenyl)methanol
(2-Sulfanylphenyl)methanol
Identifiers:
SMILES:
OCc1ccccc1S
InChI:
InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
Key Properties
Boiling Point
85 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Melting Point
30-31 °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 | 140.21 g/mol | CAS Common Chemistry |
| 140.207 g/mol | RDKit | |
| 140.029585876 g/mol | RDKit | |
| Boiling Point | 85 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FYWFCRHZXORPFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4676 | RDKit |
| Molar Refractivity | 39.61680000000001 | RDKit |
