Molecule
4-Cyanobiphenyl
CAS: 2920-38-9 · C13H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2920-38-9
- Molecular Formula
- C13H9N
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
2920-38-9
SMILES
N#Cc1ccc(-c2ccccc2)cc1
InChI Key
BPMBNLJJRKCCRT-UHFFFAOYSA-N
InChI
InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H
Names and Synonyms
- 4-Cyanobiphenyl Synonym
- [1,1′-Biphenyl]-4-carbonitrile Synonym
- 4-Biphenylcarbonitrile Synonym
- 4-Cyanobiphenyl Synonym
- p-Cyanobiphenyl Synonym
- p-Phenylbenzonitrile Synonym
- 4-Phenylbenzonitrile Synonym
- 4-Cyanodiphenyl Synonym
- 4-Biphenylnitrile Synonym
- 1,1′-Biphenyl-4-yl cyanide Synonym
- NSC 176013 Synonym
- 4-Cyano-1,1′-biphenyl Synonym
- p-Cyanophenyl benzene Synonym
- 1,1′-Biphenyl-4-ylcarbonitrile Synonym
- 4-Phenylphenyl isocyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.22199999999998 g/mol | RDKit | |
| 179.222 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=BPMBNLJJRKCCRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C | CAS Common Chemistry |
| Name | 4-Cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.2252800000000015 | RDKit |
| 3.2253 | RDKit | |
| Molar Refractivity | 56.593000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 179.22 g/mol. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C13H9N.
