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Molecule
4′-Amino[1,1′-Biphenyl]-4-Carbonitrile
CAS: 4854-84-6 · C13H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4854-84-6
- Molecular Formula
- C13H10N2
- Molecular Mass
- 194.24 g/mol
Identifiers
CAS Registry Number
4854-84-6
SMILES
N#Cc1ccc(-c2ccc(N)cc2)cc1
InChI Key
CPJQKNUJNWPAPH-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8H,15H2
Names and Synonyms
- 4′-Amino[1,1′-Biphenyl]-4-Carbonitrile Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-amino- Synonym
- 4-Biphenylcarbonitrile, 4′-amino- Synonym
- 4′-Amino[1,1′-biphenyl]-4-carbonitrile Synonym
- 4′-Amino-4-biphenylcarbonitrile Synonym
- p-Amino-p′-cyanobiphenyl Synonym
- 4-Amino-4′-cyanobiphenyl Synonym
- NSC 105455 Synonym
- (4′-Cyanobiphenyl-4-yl)amine Synonym
- 4′-Amino-1,1′-biphenyl-4-carbonitrile Synonym
- 4-(4-Aminophenyl)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.24 g/mol | CAS Common Chemistry |
| 194.23699999999997 g/mol | RDKit | |
| 194.237 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CPJQKNUJNWPAPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | 4′-Amino[1,1′-biphenyl]-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 2.80748 | RDKit |
| 2.8075 | RDKit | |
| Molar Refractivity | 61.00540000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.08439832 g/mol | RDKit |
| Boiling Point | 237-240 °C @ 7 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 194.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2.
