Back to Search
4′-Methyl[1,1′-Biphenyl]-4-Carbonitrile
CAS: 50670-50-3 | C14H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50670-50-3
Molecular Formula:
C14H11N
Molecular Mass:
193.25 g/mol
Names and Synonyms:
4′-Methyl[1,1′-Biphenyl]-4-Carbonitrile
[1,1′-Biphenyl]-4-carbonitrile, 4′-methyl-
4′-Methyl[1,1′-biphenyl]-4-carbonitrile
4-Cyano-4′-methylbiphenyl
CB 1 (liquid crystal)
CB 1
4′-Cyano-4-methylbiphenyl
4-Methyl-4′-cyanobiphenyl
4-(4-Methylphenyl)benzonitrile
4-(p-Tolyl)benzonitrile
4-(4-Tolyl)benzonitrile
4′-Methylbiphenyl-4-carbonitrile
4-Cyano-4′-methyl-1,1′-biphenyl
4′-Methyl-1,1′-biphenyl-4-ylcarbonitrile
Identifiers:
SMILES:
Cc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C14H11N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-9H,1H3
Key Properties
Melting Point
110-112 °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 | 193.25 g/mol | CAS Common Chemistry |
| 193.249 g/mol | RDKit | |
| 193.089149352 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 |
| Molar Refractivity | 61.330000000000034 | RDKit |
