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Molecule
1,4-Bis(2-Phenylethynyl)Benzene
CAS: 1849-27-0 · C22H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1849-27-0
- Molecular Formula
- C22H14
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
1849-27-0
SMILES
C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1
InChI Key
FPVSTPLZJLYNMB-UHFFFAOYSA-N
InChI
InChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H
Names and Synonyms
- 1,4-Bis(2-Phenylethynyl)Benzene Systematic Name
- Benzene, 1,4-bis(2-phenylethynyl)- Synonym
- Benzene, p-bis(phenylethynyl)- Synonym
- Benzene, 1,4-bis(phenylethynyl)- Synonym
- 1,4-Bis(2-phenylethynyl)benzene Synonym
- p-Bis(phenylethynyl)benzene Synonym
- 1,4-Bis(phenylethynyl)benzene Synonym
- 1,4-Di(phenylethynyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.35400000000004 g/mol | RDKit | |
| 278.354 g/mol | RDKit | |
| Canonical SMILES | C(#CC1=CC=C(C#CC=2C=CC=CC2)C=C1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H | CAS Common Chemistry |
| InChI Key | InChIKey=FPVSTPLZJLYNMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | 1,4-Bis(2-phenylethynyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.486200000000003 | RDKit |
| 4.4862 | RDKit | |
| Molar Refractivity | 91.28600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 278.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 278.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H14.
