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Molecule
3Cb
CAS: 58743-76-3 · C16H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58743-76-3
- Molecular Formula
- C16H15N
- Molecular Mass
- 221.30 g/mol
Identifiers
CAS Registry Number
58743-76-3
SMILES
CCCc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
XFMPTZWVMVMELB-UHFFFAOYSA-N
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
Names and Synonyms
- 3Cb Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-propyl- Synonym
- 4′-Propyl[1,1′-biphenyl]-4-carbonitrile Synonym
- 4′-Propyl-4-cyanobiphenyl Synonym
- 3CB Synonym
- CB 3 Synonym
- 4-Cyano-4′-propyl-1,1′-biphenyl Synonym
- 4-Cyano-4′-propylbiphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.303 g/mol | RDKit | |
| 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 |
| 4.1778 | RDKit | |
| Molar Refractivity | 70.58800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 221.12044948 g/mol | RDKit |
| Boiling Point | 165-170 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 221.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15N.
