Back to Search
Molecule
Benzo[B]Thiophene-2-Methanol
CAS: 17890-56-1 · C9H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17890-56-1
- Molecular Formula
- C9H8OS
- Molecular Mass
- 164.23 g/mol
Identifiers
CAS Registry Number
17890-56-1
SMILES
OCc1cc2ccccc2s1
InChI Key
SUHKSQTXXZQEBH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
Names and Synonyms
- Benzo[B]Thiophene-2-Methanol Synonym
- Benzo[b]thiophene-2-methanol Synonym
- 2-(Hydroxymethyl)benzo[b]thiophene Synonym
- Benzothiophene-2-methanol Synonym
- 2-(Hydroxymethyl)benzothiophene Synonym
- Benzo[b]thiophen-2-ylmethanol Synonym
- 1-Benzothien-2-ylmethanol Synonym
- 1-(Benzo[b]thien-2-yl)methanol Synonym
- (Benzothiophen-2-yl)methanol Synonym
- Benz[b]thiophen-2-ylmethanol Synonym
- 1-(Benzothiophen-2-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.23 g/mol | CAS Common Chemistry |
| 164.22899999999998 g/mol | RDKit | |
| 164.229 g/mol | RDKit | |
| 164.222 g/mol | chempirical lib | |
| Canonical SMILES | OCC=1SC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SUHKSQTXXZQEBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C | CAS Common Chemistry |
| Name | Benzo[b]thiophene-2-methanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3936 | RDKit |
| Molar Refractivity | 47.747800000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.029585876 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 4 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 164.23 g/mol. Edit any field — others recompute live.
