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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
Names and Synonyms:
2,2′-(1,4-Phenylenedi-2,1-Ethenediyl)Bis[Benzonitrile]
Benzonitrile, 2,2′-(1,4-phenylenedi-2,1-ethenediyl)bis-
Benzonitrile, 2,2′-(p-phenylenedivinylene)di-
2,2′-(1,4-Phenylenedi-2,1-ethenediyl)bis[benzonitrile]
ER 1
ER-I
Fluorescent Agent ER
2,2′-(1,4-Phenylenebis(ethene-2,1-diyl))dibenzonitrile
1,4-Bis(2-cyanostyryl)benzene
Fluorescent Brightener CPA
Identifiers:
SMILES:
N#Cc1ccccc1C=Cc1ccc(C=Cc2ccccc2C#N)cc1
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
Key Properties
Melting Point
229-231 °C @ Solvent: Dimethylformamide
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.41 g/mol | CAS Common Chemistry |
| 332.40600000000006 g/mol | RDKit | |
| 332.131348512 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 |
| Molar Refractivity | 106.61200000000002 | RDKit |
