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Molecule
Bis-Msb
CAS: 13280-61-0 · C24H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13280-61-0
- Molecular Formula
- C24H22
- Molecular Mass
- 310.44 g/mol
Identifiers
CAS Registry Number
13280-61-0
SMILES
Cc1ccccc1C=Cc1ccc(C=Cc2ccccc2C)cc1
InChI Key
QKLPIYTUUFFRLV-UHFFFAOYSA-N
InChI
InChI=1S/C24H22/c1-19-7-3-5-9-23(19)17-15-21-11-13-22(14-12-21)16-18-24-10-6-4-8-20(24)2/h3-18H,1-2H3
Names and Synonyms
- Bis-Msb Synonym
- Benzene, 1,4-bis[2-(2-methylphenyl)ethenyl]- Synonym
- Benzene, p-bis(o-methylstyryl)- Synonym
- 1,4-Bis[2-(2-methylphenyl)ethenyl]benzene Synonym
- p-Bis(o-methylstyryl)benzene Synonym
- Bis-MSB Synonym
- 1,4-Bis(2-methylstyryl)benzene Synonym
- 1,4-Bis(o-methylstyryl)benzene Synonym
- p-Bis(2-methylstyryl)benzene Synonym
- DST Synonym
- DST (hole transport material) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.44 g/mol | CAS Common Chemistry |
| 310.44000000000005 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=C(C1)C=CC2=CC=C(C=C2)C=CC=3C=CC=CC3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H22/c1-19-7-3-5-9-23(19)17-15-21-11-13-22(14-12-21)16-18-24-10-6-4-8-20(24)2/h3-18H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKLPIYTUUFFRLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Bis-MSB | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.644240000000005 | RDKit |
| 6.6442 | RDKit | |
| Molar Refractivity | 106.65600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 310.172150704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 310.44 g/mol. Edit any field — others recompute live.
