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4′-Butyl-4-Cyanobiphenyl
CAS: 52709-83-8 | C17H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52709-83-8
Molecular Formula:
C17H17N
Molecular Mass:
235.33 g/mol
Names and Synonyms:
4′-Butyl-4-Cyanobiphenyl
[1,1′-Biphenyl]-4-carbonitrile, 4′-butyl-
4′-Butyl[1,1′-biphenyl]-4-carbonitrile
4′-Butyl-4-biphenylcarbonitrile
4′-n-Butyl-4-cyanobiphenyl
4′-Butyl-4-cyanobiphenyl
CB 4 (liquid crystal)
4-Butyl-4′-cyanobiphenyl
4-Cyano-4′-n-butylbiphenyl
CB 4
4-Butyl-4′-cyano-1,1′-biphenyl
4CB
4-Cyano-4′-butylbiphenyl
4-Cyano-4′-butyl-1,1′-biphenyl
Identifiers:
SMILES:
CCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3
Key Properties
Boiling Point
190-195 °C @ Press: 2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 235.33 g/mol | CAS Common Chemistry |
| 235.136099544 g/mol | RDKit | |
| Boiling Point | 190-195 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJPLBHHDTUICNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Butyl-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.567880000000004 | RDKit |
| Molar Refractivity | 75.20500000000004 | RDKit |
