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4-Cyanobiphenyl
CAS: 2920-38-9 | C13H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2920-38-9
Molecular Formula:
C13H9N
Molecular Mass:
179.22 g/mol
Names and Synonyms:
4-Cyanobiphenyl
[1,1′-Biphenyl]-4-carbonitrile
4-Biphenylcarbonitrile
4-Cyanobiphenyl
p-Cyanobiphenyl
p-Phenylbenzonitrile
4-Phenylbenzonitrile
4-Cyanodiphenyl
4-Biphenylnitrile
1,1′-Biphenyl-4-yl cyanide
NSC 176013
4-Cyano-1,1′-biphenyl
p-Cyanophenyl benzene
1,1′-Biphenyl-4-ylcarbonitrile
4-Phenylphenyl isocyanide
Identifiers:
SMILES:
N#Cc1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H
Key Properties
Melting Point
85-86 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.22199999999998 g/mol | RDKit | |
| 179.073499288 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 |
| Molar Refractivity | 56.593000000000025 | RDKit |
