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2-Cyano-4′-Methylbiphenyl
CAS: 114772-53-1 | C14H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114772-53-1
Molecular Formula:
C14H11N
Molecular Mass:
193.25 g/mol
Names and Synonyms:
2-Cyano-4′-Methylbiphenyl
[1,1′-Biphenyl]-2-carbonitrile, 4′-methyl-
4′-Methyl[1,1′-biphenyl]-2-carbonitrile
2-Cyano-4′-methylbiphenyl
4′-Methylbiphenyl-2-carbonitrile
4-Methyl-2′-cyanobiphenyl
4′-Methyl-2-cyanobiphenyl
2′-Cyano-4-methylbiphenyl
2-Cyano-4′-methyl-1,1′-biphenyl
2-(4-Methylphenyl)benzonitrile
2-(p-Tolyl)benzonitrile
4′-Methyl-1,1′-biphenyl-2-ylcarbonitrile
Identifiers:
SMILES:
Cc1ccc(-c2ccccc2C#N)cc1
InChI:
InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
Key Properties
Melting Point
47-48 °C @ Solvent: Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.249 g/mol | RDKit | |
| 193.089149352 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C=2C=CC(=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGQVZLSNEBEHFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 2-Cyano-4′-methylbiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| 12.0 Ų | chempirical lib | |
| LogP | 3.5337000000000023 | RDKit |
| 3.5337 | RDKit | |
| 2.17 | chempirical lib | |
| Molar Refractivity | 61.33000000000003 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib |
Related Molecules
Other compounds with formula C14H11N
