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4′-Heptyl-4-Cyanobiphenyl
CAS: 41122-71-8 | C20H23N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
41122-71-8
Molecular Formula:
C20H23N
Molecular Mass:
277.41 g/mol
Names and Synonyms:
4′-Heptyl-4-Cyanobiphenyl
[1,1′-Biphenyl]-4-carbonitrile, 4′-heptyl-
4′-Heptyl[1,1′-biphenyl]-4-carbonitrile
4-Cyano-4′-heptylbiphenyl
4′-Heptyl-4-cyanobiphenyl
4′-Heptyl-4-biphenylcarbonitrile
4-Heptyl-4′-cyanobiphenyl
p-Cyano-p′-heptylbiphenyl
p-Heptyl-p′-cyanobiphenyl
p-n-Heptyl-p′-cyanobiphenyl
4′-n-Heptyl-4-cyanobiphenyl
p,p′-n-Heptylcyanobiphenyl
CB 7 (liquid crystal)
CB 7
4-Cyano-4′-n-heptylbiphenyl
7CB
K 21 (liquid crystal)
K 21
4-Cyano-4′-heptyl-1,1′-biphenyl
4-n-Heptyl-4′-cyanobiphenyl
4-Cyano-4′-n-heptyl-1,1′-biphenyl
Identifiers:
SMILES:
CCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3
Key Properties
Boiling Point
196-199 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
30 °C
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 | 277.41 g/mol | CAS Common Chemistry |
| 277.411 g/mol | RDKit | |
| 277.183049736 g/mol | RDKit | |
| Boiling Point | 196-199 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGOWXOZNUNZPAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 4′-Heptyl-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 5.738180000000005 | RDKit |
| Molar Refractivity | 89.05600000000005 | RDKit |
