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Molecule
4′-Butyl-4-Cyanobiphenyl
CAS: 52709-83-8 · C17H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52709-83-8
- Molecular Formula
- C17H17N
- Molecular Mass
- 235.33 g/mol
Identifiers
CAS Registry Number
52709-83-8
SMILES
CCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
PJPLBHHDTUICNN-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3
Names and Synonyms
- 4′-Butyl-4-Cyanobiphenyl Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-butyl- Synonym
- 4′-Butyl[1,1′-biphenyl]-4-carbonitrile Synonym
- 4′-Butyl-4-biphenylcarbonitrile Synonym
- 4′-n-Butyl-4-cyanobiphenyl Synonym
- 4′-Butyl-4-cyanobiphenyl Synonym
- CB 4 (liquid crystal) Synonym
- 4-Butyl-4′-cyanobiphenyl Synonym
- 4-Cyano-4′-n-butylbiphenyl Synonym
- CB 4 Synonym
- 4-Butyl-4′-cyano-1,1′-biphenyl Synonym
- 4CB Synonym
- 4-Cyano-4′-butylbiphenyl Synonym
- 4-Cyano-4′-butyl-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.33 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJPLBHHDTUICNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Butyl-4-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.567880000000004 | RDKit |
| 4.5679 | RDKit | |
| Molar Refractivity | 75.20500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 235.136099544 g/mol | RDKit |
| Boiling Point | 190-195 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 235.33 g/mol. Edit any field — others recompute live.
