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Molecule
6Cb
CAS: 41122-70-7 · C19H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41122-70-7
- Molecular Formula
- C19H21N
- Molecular Mass
- 263.38 g/mol
Identifiers
CAS Registry Number
41122-70-7
SMILES
CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
VADSDVGLFDVIMG-UHFFFAOYSA-N
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
Names and Synonyms
- 6Cb Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-hexyl- Synonym
- 4′-Hexyl[1,1′-biphenyl]-4-carbonitrile Synonym
- 4′-Hexyl-4-biphenylcarbonitrile Synonym
- 4-Cyano-4′-hexylbiphenyl Synonym
- 4-Hexyl-4′-cyanobiphenyl Synonym
- 4-Cyano-4′-n-hexylbiphenyl Synonym
- 4′-Hexyl-4-cyanobiphenyl Synonym
- p-Hexyl-p′-cyanobiphenyl Synonym
- 4-Hexyl-4′-cyanodiphenyl Synonym
- CB 6 (liquid crystal) Synonym
- CB 6 Synonym
- K 18 (liquid crystal) Synonym
- K 18 Synonym
- 4′-n-Hexyl-4-cyanobiphenyl Synonym
- 6CB Synonym
- 4-n-Hexyl-4′-cyanobiphenyl Synonym
- 4-Cyano-4′-hexyl-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.38 g/mol | CAS Common Chemistry |
| 263.384 g/mol | RDKit | |
| 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 |
| 5.3481 | RDKit | |
| Molar Refractivity | 84.43900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 263.167399672 g/mol | RDKit |
| Boiling Point | 183-185 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 263.38 g/mol. Edit any field — others recompute live.
