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4-(1H-Imidazol-1-Yl)Aniline
CAS: 2221-00-3 | C9H9N3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2221-00-3
Molecular Formula:
C9H9N3
Molecular Mass:
159.19 g/mol
Names and Synonyms:
4-(1H-Imidazol-1-Yl)Aniline
Benzenamine, 4-(1H-imidazol-1-yl)-
Imidazole, 1-(p-aminophenyl)-
4-(1H-Imidazol-1-yl)benzenamine
1-(p-Aminophenyl)imidazole
1-(4-Aminophenyl)imidazole
4-(1-Imidazolyl)aniline
1-(4-Aminophenyl)-1H-imidazole
4-[Imidazol-1-yl]phenylamine
(4-Imidazolylphenyl)amine
NSC 266462
4-(1H-Imidazol-1-yl)aniline
Identifiers:
SMILES:
Nc1ccc(-n2ccnc2)cc1
InChI:
InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
Key Properties
Melting Point
141-143 °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 | 159.19 g/mol | CAS Common Chemistry |
| 159.19200000000004 g/mol | RDKit | |
| 159.079647288 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN(C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVOASPZGXNAHJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | 4-(1H-Imidazol-1-yl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 1.4545 | RDKit |
| Molar Refractivity | 47.97640000000001 | RDKit |
