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Molecule
2-Methylbenzothiophene
CAS: 1195-14-8 · C9H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1195-14-8
- Molecular Formula
- C9H8S
- Molecular Mass
- 148.23 g/mol
Identifiers
CAS Registry Number
1195-14-8
SMILES
Cc1cc2ccccc2s1
InChI Key
BLZKSRBAQDZAIX-UHFFFAOYSA-N
InChI
InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
Names and Synonyms
- 2-Methylbenzothiophene Systematic Name
- Benzo[b]thiophene, 2-methyl- Synonym
- 2-Methylbenzo[b]thiophene Synonym
- 2-Methylbenzothiophene Synonym
- 2-Methyl-1-benzothiophene Synonym
- 2-Methylthianaphthene Synonym
- NSC 18869 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 148.22999999999996 g/mol | RDKit | |
| 148.223 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S1C=2C=CC=CC2C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLZKSRBAQDZAIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | 2-Methylbenzothiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2097200000000017 | RDKit |
| 3.2097 | RDKit | |
| Molar Refractivity | 46.562000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 148.034671256 g/mol | RDKit |
| Boiling Point | 105-108 °C @ 10 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
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Quick conversion
MW = 148.23 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8S.
