Back to Search
Molecule
4′-Butoxy[1,1′-Biphenyl]-4-Carbonitrile
CAS: 52709-87-2 · C17H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52709-87-2
- Molecular Formula
- C17H17NO
- Molecular Mass
- 251.33 g/mol
Identifiers
CAS Registry Number
52709-87-2
SMILES
CCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
KPQVQWUNELODQE-UHFFFAOYSA-N
InChI
InChI=1S/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3
Names and Synonyms
- 4′-Butoxy[1,1′-Biphenyl]-4-Carbonitrile Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-butoxy- Synonym
- 4′-Butoxy[1,1′-biphenyl]-4-carbonitrile Synonym
- 4′-Butoxy-4-biphenylcarbonitrile Synonym
- 4′-n-Butyloxy-4-cyanobiphenyl Synonym
- 4-Cyano-4′-n-butoxybiphenyl Synonym
- 4OCB Synonym
- 4-(n-Butoxy)-4′-cyano-1,1′-biphenyl Synonym
- 4′-Butoxy-4-cyanobiphenyl Synonym
- 4′-Butoxy-1,1′-biphenyl-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.33 g/mol | CAS Common Chemistry |
| 251.329 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPQVQWUNELODQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 4′-Butoxy[1,1′-biphenyl]-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 4.404180000000003 | RDKit |
| 4.4042 | RDKit | |
| Molar Refractivity | 76.99600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 251.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 251.33 g/mol. Edit any field — others recompute live.
