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4-Aminobenzonitrile
CAS: 873-74-5 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-74-5
Molecular Formula:
C7H6N2
Molecular Mass:
118.14 g/mol
Names and Synonyms:
4-Aminobenzonitrile
Benzonitrile, 4-amino-
Benzonitrile, p-amino-
4-Aminobenzonitrile
4-Cyanoaniline
1-Amino-4-cyanobenzene
p-Aminobenzonitrile
p-Cyanoaniline
4-Cyanobenzenamine
4-Aminobenzenenitrile
4-Cyanophenylamine
NSC 7625
4-Cyanobenzeneamine
p-Cyanophenylamine
4-Aminophenylnitrile
Identifiers:
SMILES:
N#Cc1ccc(N)cc1
InChI:
InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
Key Properties
Boiling Point
167 °C @ Press: 1.1 Torr
CAS Common Chemistry
Melting Point
83-85 °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 | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999998 g/mol | RDKit | |
| 118.053098192 g/mol | RDKit | |
| Boiling Point | 167 °C @ Press: 1.1 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBAZINRZQSAIAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | 4-Aminobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.14048 | RDKit |
| Molar Refractivity | 35.5694 | RDKit |
