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Molecule
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 Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
696-63-9
SMILES
COc1ccc(S)cc1
InChI Key
NIFAOMSJMGEFTQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
Names and Synonyms
- 4-Methoxybenzenethiol Systematic Name
- 4-Mercaptoanisole Synonym
- p-Mercaptoanisole Synonym
- Benzenethiol, 4-methoxy- Synonym
- Benzenethiol, p-methoxy- Synonym
- 4-Methoxybenzenethiol Synonym
- p-Methoxythiophenol Synonym
- p-Methoxybenzenethiol Synonym
- 4-Methoxythiophenol Synonym
- p-Methoxyphenyl mercaptan Synonym
- p-Methoxyphenylthiol Synonym
- 4-Methoxyphenylthiol Synonym
- NSC 100727 Synonym
- 4-Methoxyphenyl mercaptan Synonym
- 4-Methoxybenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.207 g/mol | RDKit | |
| 140.2 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1313 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 228 °C | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIFAOMSJMGEFTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 291.7-295.8 °C (decomp) | CAS Common Chemistry |
| Name | 4-Methoxybenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.9838999999999993 | RDKit |
| 1.9839 | RDKit | |
| 1.97 | chempirical lib | |
| Molar Refractivity | 40.24600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 140.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 140.21 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8OS.
