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Molecule
3-Phenylthiophene
CAS: 2404-87-7 · C10H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2404-87-7
- Molecular Formula
- C10H8S
- Molecular Mass
- 160.24 g/mol
Identifiers
CAS Registry Number
2404-87-7
SMILES
c1ccc(-c2ccsc2)cc1
InChI Key
ZDQZVKVIYAPRON-UHFFFAOYSA-N
InChI
InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
Names and Synonyms
- 3-Phenylthiophene Synonym
- Thiophene, 3-phenyl- Synonym
- 3-Phenylthiophene Synonym
- NSC 229334 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.24 g/mol | CAS Common Chemistry |
| 160.24099999999999 g/mol | RDKit | |
| 160.241 g/mol | RDKit | |
| Canonical SMILES | S1C=CC(=C1)C2=CC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDQZVKVIYAPRON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 3-Phenylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4151000000000016 | RDKit |
| 3.4151 | RDKit | |
| Molar Refractivity | 49.755000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.034671256 g/mol | RDKit |
| Boiling Point | 115-126 °C @ 2 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 = 160.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8S.
