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Molecule
2-(4-Methoxyphenyl)Thiophene
CAS: 42545-43-7 · C11H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42545-43-7
- Molecular Formula
- C11H10OS
- Molecular Mass
- 190.27 g/mol
Identifiers
CAS Registry Number
42545-43-7
SMILES
COc1ccc(-c2cccs2)cc1
InChI Key
TWKDIVDAGCWHES-UHFFFAOYSA-N
InChI
InChI=1S/C11H10OS/c1-12-10-6-4-9(5-7-10)11-3-2-8-13-11/h2-8H,1H3
Names and Synonyms
- 2-(4-Methoxyphenyl)Thiophene Synonym
- Thiophene, 2-(4-methoxyphenyl)- Synonym
- Thiophene, 2-(p-methoxyphenyl)- Synonym
- 2-(4-Methoxyphenyl)thiophene Synonym
- 2-(p-Methoxyphenyl)thiophene Synonym
- 2-p-Anisylthiophene Synonym
- 2-(4′-Methoxyphenyl)thiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.27 g/mol | CAS Common Chemistry |
| 190.267 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC(=CC1)C=2SC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10OS/c1-12-10-6-4-9(5-7-10)11-3-2-8-13-11/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWKDIVDAGCWHES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-109 °C | CAS Common Chemistry |
| Name | 2-(4-Methoxyphenyl)thiophene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.423700000000002 | RDKit |
| 3.4237 | RDKit | |
| Molar Refractivity | 56.30700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 190.04523594 g/mol | RDKit |
| Boiling Point | 156-165 °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
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MW = 190.27 g/mol. Edit any field — others recompute live.
