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Molecule
4′-Ethoxy[1,1′-Biphenyl]-4-Carbonitrile
CAS: 58743-78-5 · C15H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58743-78-5
- Molecular Formula
- C15H13NO
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
58743-78-5
SMILES
CCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
VETJRGXWDLHERN-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h3-10H,2H2,1H3
Names and Synonyms
- 4′-Ethoxy[1,1′-Biphenyl]-4-Carbonitrile Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-ethoxy- Synonym
- 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile Synonym
- 4-Ethoxy-4′-cyanobiphenyl Synonym
- 4′-Ethoxy-[1,1′-biphenyl]-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.27 g/mol | CAS Common Chemistry |
| 223.275 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h3-10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VETJRGXWDLHERN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 3.623980000000002 | RDKit |
| 3.624 | RDKit | |
| Molar Refractivity | 67.76200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 223.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 223.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO.
