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Molecule
4′-Propoxy[1,1′-Biphenyl]-4-Carbonitrile
CAS: 52709-86-1 · C16H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52709-86-1
- Molecular Formula
- C16H15NO
- Molecular Mass
- 237.30 g/mol
Identifiers
CAS Registry Number
52709-86-1
SMILES
CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
RZCQJZFWJZHMPK-UHFFFAOYSA-N
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
Names and Synonyms
- 4′-Propoxy[1,1′-Biphenyl]-4-Carbonitrile Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-propoxy- Synonym
- 4′-Propoxy[1,1′-biphenyl]-4-carbonitrile Synonym
- 4′-Propoxy-4-biphenylcarbonitrile Synonym
- 4-Cyano-4′-propoxybiphenyl Synonym
- 4-Cyano-4′-n-propyloxybiphenyl Synonym
- p-Propyloxy-p′-cyanobiphenyl Synonym
- 4-Cyano-4′-propyloxybiphenyl Synonym
- 4-Propoxy-4′-cyanobiphenyl Synonym
- 4′-Propoxy-4-cyanobiphenyl Synonym
- 3OCB Synonym
- 4-(n-Propoxy)-4′-cyano-1,1′-biphenyl Synonym
- 4-Cyano-4′-propoxy-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.30 g/mol | CAS Common Chemistry |
| 237.302 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 |
| 33.02 Ų | RDKit | |
| LogP | 4.0140800000000025 | RDKit |
| 4.0141 | RDKit | |
| Molar Refractivity | 72.37900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 237.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 237.30 g/mol. Edit any field — others recompute live.
