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4′-Amino[1,1′-Biphenyl]-4-Carbonitrile
CAS: 4854-84-6 | C13H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4854-84-6
Molecular Formula:
C13H10N2
Molecular Mass:
194.24 g/mol
Names and Synonyms:
4′-Amino[1,1′-Biphenyl]-4-Carbonitrile
[1,1′-Biphenyl]-4-carbonitrile, 4′-amino-
4-Biphenylcarbonitrile, 4′-amino-
4′-Amino[1,1′-biphenyl]-4-carbonitrile
4′-Amino-4-biphenylcarbonitrile
p-Amino-p′-cyanobiphenyl
4-Amino-4′-cyanobiphenyl
NSC 105455
(4′-Cyanobiphenyl-4-yl)amine
4′-Amino-1,1′-biphenyl-4-carbonitrile
4-(4-Aminophenyl)benzonitrile
Identifiers:
SMILES:
N#Cc1ccc(-c2ccc(N)cc2)cc1
InChI:
InChI=1S/C13H10N2/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8H,15H2
Key Properties
Boiling Point
237-240 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
157 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.24 g/mol | CAS Common Chemistry |
| 194.23699999999997 g/mol | RDKit | |
| 194.08439832 g/mol | RDKit | |
| Boiling Point | 237-240 °C @ Press: 7 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 61.00540000000002 | RDKit |
