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Molecule
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
Identifiers
CAS Registry Number
2221-00-3
SMILES
Nc1ccc(-n2ccnc2)cc1
InChI Key
LVOASPZGXNAHJI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
Names and Synonyms
- 4-(1H-Imidazol-1-Yl)Aniline Systematic Name
- Benzenamine, 4-(1H-imidazol-1-yl)- Synonym
- Imidazole, 1-(p-aminophenyl)- Synonym
- 4-(1H-Imidazol-1-yl)benzenamine Synonym
- 1-(p-Aminophenyl)imidazole Synonym
- 1-(4-Aminophenyl)imidazole Synonym
- 4-(1-Imidazolyl)aniline Synonym
- 1-(4-Aminophenyl)-1H-imidazole Synonym
- 4-[Imidazol-1-yl]phenylamine Synonym
- (4-Imidazolylphenyl)amine Synonym
- NSC 266462 Synonym
- 4-(1H-Imidazol-1-yl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.19200000000004 g/mol | RDKit | |
| 159.192 g/mol | RDKit | |
| 160.2 g/mol | chempirical lib | |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 159.079647288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N3.
