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Molecule
4′-Methyl[1,1′-Biphenyl]-4-Carbonitrile
CAS: 50670-50-3 · C14H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50670-50-3
- Molecular Formula
- C14H11N
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
50670-50-3
SMILES
Cc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
QIBWMVSMTSYUSK-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-9H,1H3
Names and Synonyms
- 4′-Methyl[1,1′-Biphenyl]-4-Carbonitrile Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-methyl- Synonym
- 4′-Methyl[1,1′-biphenyl]-4-carbonitrile Synonym
- 4-Cyano-4′-methylbiphenyl Synonym
- CB 1 (liquid crystal) Synonym
- CB 1 Synonym
- 4′-Cyano-4-methylbiphenyl Synonym
- 4-Methyl-4′-cyanobiphenyl Synonym
- 4-(4-Methylphenyl)benzonitrile Synonym
- 4-(p-Tolyl)benzonitrile Synonym
- 4-(4-Tolyl)benzonitrile Synonym
- 4′-Methylbiphenyl-4-carbonitrile Synonym
- 4-Cyano-4′-methyl-1,1′-biphenyl Synonym
- 4′-Methyl-1,1′-biphenyl-4-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(=CC1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QIBWMVSMTSYUSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C | CAS Common Chemistry |
| Name | 4′-Methyl[1,1′-biphenyl]-4-carbonitrile | 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 | 61.330000000000034 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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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.
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MW = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11N.
