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Molecule
4′-(Hexyloxy)[1,1′-Biphenyl]-4-Carbonitrile
CAS: 41424-11-7 · C19H21NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41424-11-7
- Molecular Formula
- C19H21NO
- Molecular Mass
- 279.38 g/mol
Identifiers
CAS Registry Number
41424-11-7
SMILES
CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
YUYXUPYNSOFWFV-UHFFFAOYSA-N
InChI
InChI=1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3
Names and Synonyms
- 4′-(Hexyloxy)[1,1′-Biphenyl]-4-Carbonitrile Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-(hexyloxy)- Synonym
- 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile Synonym
- 4-Hexyloxy-4′-cyanobiphenyl Synonym
- p-Hexyloxy-p′-cyanobiphenyl Synonym
- CHB Synonym
- 4′-Hexyloxy-4-cyanobiphenyl Synonym
- 4-Cyano-4′-(hexyloxy)biphenyl Synonym
- 4-Cyano-4′-n-hexyloxybiphenyl Synonym
- Liquid crystal 549 Synonym
- 4-(4-Hexyloxyphenyl)benzonitrile Synonym
- 6OCB Synonym
- 4-(n-Hexyloxy)-4′-cyanobiphenyl Synonym
- M 18 Synonym
- 4′-Hexyloxybiphenylyl-4-carbonitrile Synonym
- 4′-Hexyloxy-1,1′-biphenyl-4-carbonitrile Synonym
- 4′-(Hexyloxy)-4-biphenyl-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.38 g/mol | CAS Common Chemistry |
| 279.383 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(OCCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUYXUPYNSOFWFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 5.184380000000004 | RDKit |
| 5.1844 | RDKit | |
| Molar Refractivity | 86.23000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 279.162314292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 279.38 g/mol. Edit any field — others recompute live.
