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Molecule
2-Cyano-4′-Methylbiphenyl
CAS: 114772-53-1 · C14H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114772-53-1
- Molecular Formula
- C14H11N
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
114772-53-1
SMILES
Cc1ccc(-c2ccccc2C#N)cc1
InChI Key
ZGQVZLSNEBEHFN-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
Names and Synonyms
- 2-Cyano-4′-Methylbiphenyl Synonym
- [1,1′-Biphenyl]-2-carbonitrile, 4′-methyl- Synonym
- 4′-Methyl[1,1′-biphenyl]-2-carbonitrile Synonym
- 2-Cyano-4′-methylbiphenyl Synonym
- 4′-Methylbiphenyl-2-carbonitrile Synonym
- 4-Methyl-2′-cyanobiphenyl Synonym
- 4′-Methyl-2-cyanobiphenyl Synonym
- 2′-Cyano-4-methylbiphenyl Synonym
- 2-Cyano-4′-methyl-1,1′-biphenyl Synonym
- 2-(4-Methylphenyl)benzonitrile Synonym
- 2-(p-Tolyl)benzonitrile Synonym
- 4′-Methyl-1,1′-biphenyl-2-ylcarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.249 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 |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.5337000000000023 | RDKit |
| 3.5337 | RDKit | |
| Molar Refractivity | 61.33000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 193.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11N.
