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4′-(Pentyloxy)-4-Cyanobiphenyl
CAS: 52364-71-3 | C18H19NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
52364-71-3
Molecular Formula:
C18H19NO
Molecular Mass:
265.36 g/mol
Names and Synonyms:
4′-(Pentyloxy)-4-Cyanobiphenyl
[1,1′-Biphenyl]-4-carbonitrile, 4′-(pentyloxy)-
4′-(Pentyloxy)[1,1′-biphenyl]-4-carbonitrile
4-Cyano-4′-pentoxybiphenyl
4-Cyano-4′-(pentyloxy)biphenyl
4-(Pentyloxy)-4′-cyanobiphenyl
4-Cyano-4′-(n-pentyloxy)biphenyl
p-(Amyloxy)-p′-cyanodiphenyl
p-(Pentyloxy)-p′-cyanobiphenyl
4-(n-Amyloxy)-4′-cyanobiphenyl
4′-(Pentyloxy)-4-cyanobiphenyl
5COB
D 105 (stationary phase)
5OCB
D 105
p-(Amyloxy)-p′-cyanobiphenyl
Ro CB 5315
NZhK 1
M 15 (liquid crystal)
M 15
4-(Amyloxy)-4′-cyanobiphenyl
4-(n-Pentyloxy)-4′-cyanobiphenyl
4-Pentoxy-4′-cyanobiphenyl
4-(n-Pentyloxy)-4′-cyano-1,1′-biphenyl
4′-(Pentyloxy)-4-biphenylcarbonitrile
4-Cyano-4′-pentoxy-1,1′-biphenyl
4′-Pentoxy-1,1′-biphenyl-4-carbonitrile
Identifiers:
SMILES:
CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3
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 | 265.36 g/mol | CAS Common Chemistry |
| 265.356 g/mol | RDKit | |
| 265.146664228 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDISTOCQRJJICR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-(Pentyloxy)-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 4.794280000000004 | RDKit |
| Molar Refractivity | 81.61300000000006 | RDKit |
