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4′-(Hexyloxy)[1,1′-Biphenyl]-4-Carbonitrile
CAS: 41424-11-7 | C19H21NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
41424-11-7
Molecular Formula:
C19H21NO
Molecular Mass:
279.38 g/mol
Names and Synonyms:
4′-(Hexyloxy)[1,1′-Biphenyl]-4-Carbonitrile
[1,1′-Biphenyl]-4-carbonitrile, 4′-(hexyloxy)-
4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile
4-Hexyloxy-4′-cyanobiphenyl
p-Hexyloxy-p′-cyanobiphenyl
CHB
4′-Hexyloxy-4-cyanobiphenyl
4-Cyano-4′-(hexyloxy)biphenyl
4-Cyano-4′-n-hexyloxybiphenyl
Liquid crystal 549
4-(4-Hexyloxyphenyl)benzonitrile
6OCB
4-(n-Hexyloxy)-4′-cyanobiphenyl
M 18
4′-Hexyloxybiphenylyl-4-carbonitrile
4′-Hexyloxy-1,1′-biphenyl-4-carbonitrile
4′-(Hexyloxy)-4-biphenyl-carbonitrile
Identifiers:
SMILES:
CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3
Key Properties
Melting Point
57 °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 | 279.38 g/mol | CAS Common Chemistry |
| 279.383 g/mol | RDKit | |
| 279.162314292 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUYXUPYNSOFWFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 5.184380000000004 | RDKit |
| Molar Refractivity | 86.23000000000006 | RDKit |
