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4-Methoxybenzenethiol
CAS: 696-63-9 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-63-9
Molecular Formula:
C7H8OS
Molecular Weight:
140.207 g/mol
Names and Synonyms:
4-Methoxybenzenethiol
4-Methoxybenzene-1-thiol
4-Methoxyphenyl mercaptan
NSC 100727
4-Methoxyphenylthiol
p-Methoxyphenylthiol
p-Methoxyphenyl mercaptan
4-Mercaptoanisole
4-Methoxythiophenol
p-Methoxybenzenethiol
p-Methoxythiophenol
4-Methoxybenzenethiol
Benzenethiol, p-methoxy-
Benzenethiol, 4-methoxy-
p-Mercaptoanisole
Identifiers:
SMILES:
COc1ccc(S)cc1
InChI:
InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.21 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database |
| cas-boiling-point | 228 °C None | Legacy Database |
| cas-canonical-smile | SC1=CC=C(OC)C=C1 None | Legacy Database |
| cas-density | 1.1313 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NIFAOMSJMGEFTQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 291.7-295.8 °C (decomp) None | Legacy Database |
| cas-name | 4-Methoxybenzenethiol None | Legacy Database |
| LogP | 1.9838999999999993 | RDKit |
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 | 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 | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.24600000000002 | RDKit |
