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Molecule
4′-(Pentyloxy)-4-Cyanobiphenyl
CAS: 52364-71-3 · C18H19NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52364-71-3
- Molecular Formula
- C18H19NO
- Molecular Mass
- 265.36 g/mol
Identifiers
CAS Registry Number
52364-71-3
SMILES
CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
RDISTOCQRJJICR-UHFFFAOYSA-N
InChI
InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3
Names and Synonyms
- 4′-(Pentyloxy)-4-Cyanobiphenyl Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-(pentyloxy)- Synonym
- 4′-(Pentyloxy)[1,1′-biphenyl]-4-carbonitrile Synonym
- 4-Cyano-4′-pentoxybiphenyl Synonym
- 4-Cyano-4′-(pentyloxy)biphenyl Synonym
- 4-(Pentyloxy)-4′-cyanobiphenyl Synonym
- 4-Cyano-4′-(n-pentyloxy)biphenyl Synonym
- p-(Amyloxy)-p′-cyanodiphenyl Synonym
- p-(Pentyloxy)-p′-cyanobiphenyl Synonym
- 4-(n-Amyloxy)-4′-cyanobiphenyl Synonym
- 4′-(Pentyloxy)-4-cyanobiphenyl Synonym
- 5COB Synonym
- D 105 (stationary phase) Synonym
- 5OCB Synonym
- D 105 Synonym
- p-(Amyloxy)-p′-cyanobiphenyl Synonym
- Ro CB 5315 Synonym
- NZhK 1 Synonym
- M 15 (liquid crystal) Synonym
- M 15 Synonym
- 4-(Amyloxy)-4′-cyanobiphenyl Synonym
- 4-(n-Pentyloxy)-4′-cyanobiphenyl Synonym
- 4-Pentoxy-4′-cyanobiphenyl Synonym
- 4-(n-Pentyloxy)-4′-cyano-1,1′-biphenyl Synonym
- 4′-(Pentyloxy)-4-biphenylcarbonitrile Synonym
- 4-Cyano-4′-pentoxy-1,1′-biphenyl Synonym
- 4′-Pentoxy-1,1′-biphenyl-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.36 g/mol | CAS Common Chemistry |
| 265.356 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDISTOCQRJJICR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-(Pentyloxy)-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 4.794280000000004 | RDKit |
| 4.7943 | RDKit | |
| Molar Refractivity | 81.61300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 265.146664228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 265.36 g/mol. Edit any field — others recompute live.
