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4′-Propoxy[1,1′-Biphenyl]-4-Carbonitrile
CAS: 52709-86-1 | C16H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52709-86-1
Molecular Formula:
C16H15NO
Molecular Mass:
237.30 g/mol
Names and Synonyms:
4′-Propoxy[1,1′-Biphenyl]-4-Carbonitrile
[1,1′-Biphenyl]-4-carbonitrile, 4′-propoxy-
4′-Propoxy[1,1′-biphenyl]-4-carbonitrile
4′-Propoxy-4-biphenylcarbonitrile
4-Cyano-4′-propoxybiphenyl
4-Cyano-4′-n-propyloxybiphenyl
p-Propyloxy-p′-cyanobiphenyl
4-Cyano-4′-propyloxybiphenyl
4-Propoxy-4′-cyanobiphenyl
4′-Propoxy-4-cyanobiphenyl
3OCB
4-(n-Propoxy)-4′-cyano-1,1′-biphenyl
4-Cyano-4′-propoxy-1,1′-biphenyl
Identifiers:
SMILES:
CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3
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 |
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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 | 237.30 g/mol | CAS Common Chemistry |
| 237.302 g/mol | RDKit | |
| 237.1153641 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZCQJZFWJZHMPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Propoxy[1,1′-biphenyl]-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 4.0140800000000025 | RDKit |
| Molar Refractivity | 72.37900000000003 | RDKit |
