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Molecule
8Cb
CAS: 52709-84-9 · C21H25N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52709-84-9
- Molecular Formula
- C21H25N
- Molecular Mass
- 291.44 g/mol
Identifiers
CAS Registry Number
52709-84-9
SMILES
CCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
CSQPODPWWMOTIY-UHFFFAOYSA-N
InChI
InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3
Names and Synonyms
- 8Cb Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-octyl- Synonym
- 4′-Octyl[1,1′-biphenyl]-4-carbonitrile Synonym
- 4-Cyano-4′-octyl-1,1′-biphenyl Synonym
- 4-Cyano-4′-octylbiphenyl Synonym
- p-Cyano-p′-octylbiphenyl Synonym
- 4′-n-Octyl-4-cyanobiphenyl Synonym
- 4′-Octyl-4-biphenylcarbonitrile Synonym
- 4-Octyl-4′-cyanobiphenyl Synonym
- 4-Cyano-4′-n-octylbiphenyl Synonym
- 4′-Octyl-4-cyanobiphenyl Synonym
- 4-n-Octyl-4′-cyanobiphenyl Synonym
- p-Octyl-p′-cyanobiphenyl Synonym
- CB 8 (liquid crystal) Synonym
- K 24 (liquid crystal) Synonym
- K 24 Synonym
- 80BF Synonym
- 8CB Synonym
- p-n-Octyl-p′-cyanobiphenyl Synonym
- OCBP Synonym
- 8TsB Synonym
- CB 8 Synonym
- FR 2221 Synonym
- 8CB (liq. crystal) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.44 g/mol | CAS Common Chemistry |
| 291.43800000000005 g/mol | RDKit | |
| 291.438 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSQPODPWWMOTIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8CB | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 6.128280000000006 | RDKit |
| 6.1283 | RDKit | |
| Molar Refractivity | 93.67300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 291.1986998 g/mol | RDKit |
| Boiling Point | 215-218 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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 = 291.44 g/mol. Edit any field — others recompute live.
