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Molecule
4′-Heptyl-4-Cyanobiphenyl
CAS: 41122-71-8 · C20H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41122-71-8
- Molecular Formula
- C20H23N
- Molecular Mass
- 277.41 g/mol
Identifiers
CAS Registry Number
41122-71-8
SMILES
CCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
ZGOWXOZNUNZPAV-UHFFFAOYSA-N
InChI
InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3
Names and Synonyms
- 4′-Heptyl-4-Cyanobiphenyl Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-heptyl- Synonym
- 4′-Heptyl[1,1′-biphenyl]-4-carbonitrile Synonym
- 4-Cyano-4′-heptylbiphenyl Synonym
- 4′-Heptyl-4-cyanobiphenyl Synonym
- 4′-Heptyl-4-biphenylcarbonitrile Synonym
- 4-Heptyl-4′-cyanobiphenyl Synonym
- p-Cyano-p′-heptylbiphenyl Synonym
- p-Heptyl-p′-cyanobiphenyl Synonym
- p-n-Heptyl-p′-cyanobiphenyl Synonym
- 4′-n-Heptyl-4-cyanobiphenyl Synonym
- p,p′-n-Heptylcyanobiphenyl Synonym
- CB 7 (liquid crystal) Synonym
- CB 7 Synonym
- 4-Cyano-4′-n-heptylbiphenyl Synonym
- 7CB Synonym
- K 21 (liquid crystal) Synonym
- K 21 Synonym
- 4-Cyano-4′-heptyl-1,1′-biphenyl Synonym
- 4-n-Heptyl-4′-cyanobiphenyl Synonym
- 4-Cyano-4′-n-heptyl-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.41 g/mol | CAS Common Chemistry |
| 277.411 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGOWXOZNUNZPAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 4′-Heptyl-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 5.738180000000005 | RDKit |
| 5.7382 | RDKit | |
| Molar Refractivity | 89.05600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 277.183049736 g/mol | RDKit |
| Boiling Point | 196-199 °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.
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MW = 277.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H23N.
