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Molecule
4-Cyano-4'-Pentylbiphenyl
CAS: 40817-08-1 · C18H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40817-08-1
- Molecular Formula
- C18H19N
- Molecular Mass
- 249.36 g/mol
Identifiers
CAS Registry Number
40817-08-1
SMILES
CCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
HHPCNRKYVYWYAU-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3
Names and Synonyms
- 4-Cyano-4'-Pentylbiphenyl Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-pentyl- Synonym
- 4′-Pentyl[1,1′-biphenyl]-4-carbonitrile Synonym
- 4′-n-Pentyl-4-biphenylcarbonitrile Synonym
- 4-Cyano-4′-pentylbiphenyl Synonym
- Pentyl cyanobiphenyl Synonym
- p′-Cyano-p-pentylbiphenyl Synonym
- 4′-n-Pentyl-4-cyanobiphenyl Synonym
- 4,4′-n-Pentylcyanobiphenyl Synonym
- 4′-Pentyl-4-biphenylcarbonitrile Synonym
- 4′-Amyl-4-cyanobiphenyl Synonym
- 4-Pentyl-4′-cyanobiphenyl Synonym
- p-Pentyl-p′-cyanobiphenyl Synonym
- 4-Cyano-4′-n-pentylbiphenyl Synonym
- 4-Amyl-4′-cyanobiphenyl Synonym
- 5CB Synonym
- p-n-Amylbenzylidene-p′-cyanoaniline Synonym
- p-Cyano-p′-pentylbiphenyl Synonym
- 4-n-Pentyl-4′-cyanobiphenyl Synonym
- 4-n-Amyl-4′-cyanobiphenyl Synonym
- p-n-Pentyl-p′-cyanobiphenyl Synonym
- p-Amyl-p′-cyanobiphenyl Synonym
- CPB Synonym
- CB 5 Synonym
- K 15 (liquid crystal) Synonym
- K 15 Synonym
- 5BF Synonym
- 4′-Cyano-4-pentylbiphenyl Synonym
- PCB (liquid crystal) Synonym
- 4-Cyano-4′-pentyl-1,1′-biphenyl Synonym
- 4-Cyano-4′-pentyldiphenyl Synonym
- 4-Cyano-4′-n-pentyldiphenyl Synonym
- BDH-K 15 Synonym
- 5TsB Synonym
- LC 5CB Synonym
- CB 5 (liquid crystal) Synonym
- 4′-Pentyl-4-cyanobiphenyl Synonym
- 4-Cyano-4′-n-pentyl-1,1′-biphenyl Synonym
- C 1550 Synonym
- 5-BB-C Synonym
- 5CB (liquid crystal) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.36 g/mol | CAS Common Chemistry |
| 249.357 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0065 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Cyano-4%27-pentylbiphenyl | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHPCNRKYVYWYAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 4-Cyano-4′-pentylbiphenyl | CAS Common Chemistry |
| 4-Cyano-4'-pentylbiphenyl | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.9579800000000045 | RDKit |
| 4.958 | RDKit | |
| Molar Refractivity | 79.82200000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 249.151749608 g/mol | RDKit |
| Boiling Point | 178-182 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 249.36 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
