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4-Cyano-4'-Pentylbiphenyl
CAS: 40817-08-1 | C18H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40817-08-1
Molecular Formula:
C18H19N
Molecular Mass:
249.36 g/mol
Names and Synonyms:
4-Cyano-4'-Pentylbiphenyl
[1,1′-Biphenyl]-4-carbonitrile, 4′-pentyl-
4′-Pentyl[1,1′-biphenyl]-4-carbonitrile
4′-n-Pentyl-4-biphenylcarbonitrile
4-Cyano-4′-pentylbiphenyl
Pentyl cyanobiphenyl
p′-Cyano-p-pentylbiphenyl
4′-n-Pentyl-4-cyanobiphenyl
4,4′-n-Pentylcyanobiphenyl
4′-Pentyl-4-biphenylcarbonitrile
4′-Amyl-4-cyanobiphenyl
4-Pentyl-4′-cyanobiphenyl
p-Pentyl-p′-cyanobiphenyl
4-Cyano-4′-n-pentylbiphenyl
4-Amyl-4′-cyanobiphenyl
5CB
p-n-Amylbenzylidene-p′-cyanoaniline
p-Cyano-p′-pentylbiphenyl
4-n-Pentyl-4′-cyanobiphenyl
4-n-Amyl-4′-cyanobiphenyl
p-n-Pentyl-p′-cyanobiphenyl
p-Amyl-p′-cyanobiphenyl
CPB
CB 5
K 15 (liquid crystal)
K 15
5BF
4′-Cyano-4-pentylbiphenyl
PCB (liquid crystal)
4-Cyano-4′-pentyl-1,1′-biphenyl
4-Cyano-4′-pentyldiphenyl
4-Cyano-4′-n-pentyldiphenyl
BDH-K 15
5TsB
LC 5CB
CB 5 (liquid crystal)
4′-Pentyl-4-cyanobiphenyl
4-Cyano-4′-n-pentyl-1,1′-biphenyl
C 1550
5-BB-C
5CB (liquid crystal)
Identifiers:
SMILES:
CCCCCc1ccc(-c2ccc(C#N)cc2)cc1
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
Key Properties
Boiling Point
178-182 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
24 °C
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.36 g/mol | CAS Common Chemistry |
| 249.357 g/mol | RDKit | |
| 249.151749608 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 |
| Boiling Point | 178-182 °C @ Press: 2 Torr | 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 |
| Molar Refractivity | 79.82200000000005 | RDKit |
