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3Cb
CAS: 58743-76-3 | C16H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58743-76-3
Molecular Formula:
C16H15N
Molecular Mass:
221.30 g/mol
Names and Synonyms:
3Cb
[1,1′-Biphenyl]-4-carbonitrile, 4′-propyl-
4′-Propyl[1,1′-biphenyl]-4-carbonitrile
4′-Propyl-4-cyanobiphenyl
3CB
CB 3
4-Cyano-4′-propyl-1,1′-biphenyl
4-Cyano-4′-propylbiphenyl
Identifiers:
SMILES:
CCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3
Key Properties
Boiling Point
165-170 °C @ Press: 2 Torr
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 | 221.30 g/mol | CAS Common Chemistry |
| 221.303 g/mol | RDKit | |
| 221.12044948 g/mol | RDKit | |
| Boiling Point | 165-170 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFMPTZWVMVMELB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3CB | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.177780000000003 | RDKit |
| Molar Refractivity | 70.58800000000004 | RDKit |
