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Molecule
[1,1′-Biphenyl]-4,4′-Dicarbonitrile
CAS: 1591-30-6 · C14H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1591-30-6
- Molecular Formula
- C14H8N2
- Molecular Mass
- 204.23 g/mol
Identifiers
CAS Registry Number
1591-30-6
SMILES
N#Cc1ccc(-c2ccc(C#N)cc2)cc1
InChI Key
KAXYYLCSSXFXKR-UHFFFAOYSA-N
InChI
InChI=1S/C14H8N2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H
Names and Synonyms
- [1,1′-Biphenyl]-4,4′-Dicarbonitrile Synonym
- [1,1′-Biphenyl]-4,4′-dicarbonitrile Synonym
- 4,4′-Biphenyldicarbonitrile Synonym
- 4,4′-Dicyanobiphenyl Synonym
- 4,4′-Dicyanodiphenyl Synonym
- NSC 87879 Synonym
- 4,4′-Dicyano-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.23 g/mol | CAS Common Chemistry |
| 204.232 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C#N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8N2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KAXYYLCSSXFXKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-234 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4,4′-dicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 3.096960000000001 | RDKit |
| 3.097 | RDKit | |
| Molar Refractivity | 61.30800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.068748256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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 = 204.23 g/mol. Edit any field — others recompute live.
