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4-Ethyl-4′-Cyanobiphenyl
CAS: 58743-75-2 | C15H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58743-75-2
Molecular Formula:
C15H13N
Molecular Mass:
207.28 g/mol
Names and Synonyms:
4-Ethyl-4′-Cyanobiphenyl
[1,1′-Biphenyl]-4-carbonitrile, 4′-ethyl-
4′-Ethyl[1,1′-biphenyl]-4-carbonitrile
CB 2 (nematogen)
4-Ethyl-4′-cyanobiphenyl
4-Cyano-4′-ethylbiphenyl
CB 2
2CB
2-BB-C
4′-Ethylbiphenyl-4-carbonitrile
Identifiers:
SMILES:
CCc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C15H13N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3-10H,2H2,1H3
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 | 207.28 g/mol | CAS Common Chemistry |
| 207.27599999999998 g/mol | RDKit | |
| 207.104799416 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3-10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLLIPJSMDJCZRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethyl-4′-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.7876800000000026 | RDKit |
| Molar Refractivity | 65.97100000000003 | RDKit |
