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Molecule
4′-(Octyloxy)-4-Cyanobiphenyl
CAS: 52364-73-5 · C21H25NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52364-73-5
- Molecular Formula
- C21H25NO
- Molecular Mass
- 307.44 g/mol
Identifiers
CAS Registry Number
52364-73-5
SMILES
CCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
GPGGNNIMKOVSAG-UHFFFAOYSA-N
InChI
InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3
Names and Synonyms
- 4′-(Octyloxy)-4-Cyanobiphenyl Systematic Name
- p-(Octyloxy)-p′-cyanobiphenyl Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-(octyloxy)- Synonym
- 4′-(Octyloxy)[1,1′-biphenyl]-4-carbonitrile Synonym
- 4-Cyano-4′-(octyloxy)-1,1′-biphenyl Synonym
- 4-Cyano-4′-(octyloxy)biphenyl Synonym
- p-Cyano-p′-(octyloxy)biphenyl Synonym
- 4′-(n-Octyloxy)-4-cyanobiphenyl Synonym
- 4-(Octyloxy)-4′-cyanobiphenyl Synonym
- 4-Cyano-4′-(n-octyloxy)biphenyl Synonym
- 4′-(Octyloxy)-4-cyanobiphenyl Synonym
- 4′-(Octyloxy)-4-biphenylcarbonitrile Synonym
- 8OCB Synonym
- M 24 (liquid crystal) Synonym
- M 24 Synonym
- 4-(4-Octyloxyphenyl)benzonitrile Synonym
- 4-Cyano-4′-octoxy-1,1′-biphenyl Synonym
- 4′-Octyloxy-1,1′-biphenyl-4-carbonitrile Synonym
- 4-Cyano-4′-n-octyloxy-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.44 g/mol | CAS Common Chemistry |
| 307.437 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPGGNNIMKOVSAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-(Octyloxy)-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 5.964580000000006 | RDKit |
| 5.9646 | RDKit | |
| Molar Refractivity | 95.46400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 307.19361442 g/mol | RDKit |
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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| 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 = 307.44 g/mol. Edit any field — others recompute live.
