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Molecule
3-Methylbenzothiophene
CAS: 1455-18-1 · C9H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1455-18-1
- Molecular Formula
- C9H8S
- Molecular Mass
- 148.23 g/mol
Identifiers
CAS Registry Number
1455-18-1
SMILES
Cc1csc2ccccc12
InChI Key
SEBRPHZZSLCDRQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
Names and Synonyms
- 3-Methylbenzothiophene Synonym
- Benzo[b]thiophene, 3-methyl- Synonym
- 3-Methylbenzo[b]thiophene Synonym
- 3-Methylbenzothiophene Synonym
- 3-Methylthianaphthene Synonym
- 3-Methyl-1-thiaindene Synonym
- NSC 267241 Synonym
- 3-Methyl-1-benzothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 237.057 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1190 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S1C=C(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEBRPHZZSLCDRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -39.66 °C | CAS Common Chemistry |
| Name | 3-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 |
| Exact Mass | 148.034671256 g/mol | RDKit |
| Boiling Point | 108-109 °C @ 12 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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MW = 148.23 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8S.
