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6Cb
CAS: 41122-70-7 | C19H21N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
41122-70-7
Molecular Formula:
C19H21N
Molecular Mass:
263.38 g/mol
Names and Synonyms:
6Cb
[1,1′-Biphenyl]-4-carbonitrile, 4′-hexyl-
4′-Hexyl[1,1′-biphenyl]-4-carbonitrile
4′-Hexyl-4-biphenylcarbonitrile
4-Cyano-4′-hexylbiphenyl
4-Hexyl-4′-cyanobiphenyl
4-Cyano-4′-n-hexylbiphenyl
4′-Hexyl-4-cyanobiphenyl
p-Hexyl-p′-cyanobiphenyl
4-Hexyl-4′-cyanodiphenyl
CB 6 (liquid crystal)
CB 6
K 18 (liquid crystal)
K 18
4′-n-Hexyl-4-cyanobiphenyl
6CB
4-n-Hexyl-4′-cyanobiphenyl
4-Cyano-4′-hexyl-1,1′-biphenyl
Identifiers:
SMILES:
CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
Key Properties
Boiling Point
183-185 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
13.5 °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 | 263.38 g/mol | CAS Common Chemistry |
| 263.384 g/mol | RDKit | |
| 263.167399672 g/mol | RDKit | |
| Boiling Point | 183-185 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VADSDVGLFDVIMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5 °C | CAS Common Chemistry |
| Name | 6CB | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 5.348080000000005 | RDKit |
| Molar Refractivity | 84.43900000000005 | RDKit |
