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4′-(Octyloxy)-4-Cyanobiphenyl
CAS: 52364-73-5 | C21H25NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52364-73-5
Molecular Formula:
C21H25NO
Molecular Mass:
307.44 g/mol
Names and Synonyms:
4′-(Octyloxy)-4-Cyanobiphenyl
p-(Octyloxy)-p′-cyanobiphenyl
[1,1′-Biphenyl]-4-carbonitrile, 4′-(octyloxy)-
4′-(Octyloxy)[1,1′-biphenyl]-4-carbonitrile
4-Cyano-4′-(octyloxy)-1,1′-biphenyl
4-Cyano-4′-(octyloxy)biphenyl
p-Cyano-p′-(octyloxy)biphenyl
4′-(n-Octyloxy)-4-cyanobiphenyl
4-(Octyloxy)-4′-cyanobiphenyl
4-Cyano-4′-(n-octyloxy)biphenyl
4′-(Octyloxy)-4-cyanobiphenyl
4′-(Octyloxy)-4-biphenylcarbonitrile
8OCB
M 24 (liquid crystal)
M 24
4-(4-Octyloxyphenyl)benzonitrile
4-Cyano-4′-octoxy-1,1′-biphenyl
4′-Octyloxy-1,1′-biphenyl-4-carbonitrile
4-Cyano-4′-n-octyloxy-1,1′-biphenyl
Identifiers:
SMILES:
CCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3
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 | 307.44 g/mol | CAS Common Chemistry |
| 307.437 g/mol | RDKit | |
| 307.19361442 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPGGNNIMKOVSAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-(Octyloxy)-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 5.964580000000006 | RDKit |
| Molar Refractivity | 95.46400000000004 | RDKit |
