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Molecule
4-Hydroxybenzothiophene
CAS: 3610-02-4 · C8H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3610-02-4
- Molecular Formula
- C8H6OS
- Molecular Mass
- 150.20 g/mol
Identifiers
CAS Registry Number
3610-02-4
SMILES
Oc1cccc2sccc12
InChI Key
BMRZGYNNZTVECK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H
Names and Synonyms
- 4-Hydroxybenzothiophene Systematic Name
- Benzo[b]thiophene-4-ol Synonym
- 4-Hydroxybenzothiophene Synonym
- 4-Hydroxybenzo[b]thiophene Synonym
- 4-Hydroxy-1-thiaindene Synonym
- 4-Hydroxy-1-benzothiophene Synonym
- Benzothiophen-4-ol Synonym
- 1-Benzothiophen-4-ol Synonym
- Benzo[b]thiophen-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.20 g/mol | CAS Common Chemistry |
| 150.202 g/mol | RDKit | |
| 152.088 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=CC=2SC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=BMRZGYNNZTVECK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.8 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzothiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.6069000000000004 | RDKit |
| 2.6069 | RDKit | |
| Molar Refractivity | 43.48980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.013935812 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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MW = 150.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6OS.
