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Molecule
2,2′-(1,4-Phenylenedi-2,1-Ethenediyl)Bis[Benzonitrile]
CAS: 13001-39-3 · C24H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13001-39-3
- Molecular Formula
- C24H16N2
- Molecular Mass
- 332.41 g/mol
Identifiers
CAS Registry Number
13001-39-3
SMILES
N#Cc1ccccc1C=Cc1ccc(C=Cc2ccccc2C#N)cc1
InChI Key
RBABXJPJIHMBBP-UHFFFAOYSA-N
InChI
InChI=1S/C24H16N2/c25-17-23-7-3-1-5-21(23)15-13-19-9-11-20(12-10-19)14-16-22-6-2-4-8-24(22)18-26/h1-16H
Names and Synonyms
- 2,2′-(1,4-Phenylenedi-2,1-Ethenediyl)Bis[Benzonitrile] Systematic Name
- Benzonitrile, 2,2′-(1,4-phenylenedi-2,1-ethenediyl)bis- Synonym
- Benzonitrile, 2,2′-(p-phenylenedivinylene)di- Synonym
- 2,2′-(1,4-Phenylenedi-2,1-ethenediyl)bis[benzonitrile] Synonym
- ER 1 Synonym
- ER-I Synonym
- Fluorescent Agent ER Synonym
- 2,2′-(1,4-Phenylenebis(ethene-2,1-diyl))dibenzonitrile Synonym
- 1,4-Bis(2-cyanostyryl)benzene Synonym
- Fluorescent Brightener CPA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.41 g/mol | CAS Common Chemistry |
| 332.40600000000006 g/mol | RDKit | |
| 332.406 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C=CC2=CC=C(C=C2)C=CC=3C=CC=CC3C#N | CAS Common Chemistry |
| InChI | InChI=1S/C24H16N2/c25-17-23-7-3-1-5-21(23)15-13-19-9-11-20(12-10-19)14-16-22-6-2-4-8-24(22)18-26/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=RBABXJPJIHMBBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-231 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 2,2′-(1,4-Phenylenedi-2,1-ethenediyl)bis[benzonitrile] | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 5.7707600000000046 | RDKit |
| 5.7708 | RDKit | |
| Molar Refractivity | 106.61200000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 332.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 332.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H16N2.
