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4′-(Heptyloxy)[1,1′-Biphenyl]-4-Carbonitrile
CAS: 52364-72-4 | C20H23NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52364-72-4
Molecular Formula:
C20H23NO
Molecular Mass:
293.41 g/mol
Names and Synonyms:
4′-(Heptyloxy)[1,1′-Biphenyl]-4-Carbonitrile
[1,1′-Biphenyl]-4-carbonitrile, 4′-(heptyloxy)-
4′-(Heptyloxy)[1,1′-biphenyl]-4-carbonitrile
4-Cyano-4′-(heptyloxy)biphenyl
4-(Heptyloxy)-4′-cyanobiphenyl
4-Cyano-4′-(n-heptyloxy)biphenyl
4′-(Heptyloxy)-4-biphenylcarbonitrile
p-(Heptyloxy)-p′-cyanobiphenyl
4-(n-Heptyloxy)-4′-cyanobiphenyl
7COB
D 107
7OCB
Ro CB 5324
4-(4-Heptyloxyphenyl)benzonitrile
4-Cyano-4′-heptoxy-1,1′-biphenyl
4′-Heptyloxy-1,1′-biphenyl-4-carbonitrile
Identifiers:
SMILES:
CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C20H23NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h7-14H,2-6,15H2,1H3
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 | 293.41 g/mol | CAS Common Chemistry |
| 293.177964356 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h7-14H,2-6,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPBFKTCKZLMJED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-(Heptyloxy)[1,1′-biphenyl]-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 5.574480000000006 | RDKit |
| Molar Refractivity | 90.84700000000007 | RDKit |
