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Molecule
4-Amino-3,5-Dimethylbenzonitrile
CAS: 74896-24-5 · C9H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74896-24-5
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
74896-24-5
SMILES
Cc1cc(C#N)cc(C)c1N
InChI Key
HRWCKMHTQMYUSL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3
Names and Synonyms
- 4-Amino-3,5-Dimethylbenzonitrile Systematic Name
- Benzonitrile, 4-amino-3,5-dimethyl- Synonym
- 4-Amino-3,5-dimethylbenzonitrile Synonym
- NSC 128902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.193 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(C(N)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRWCKMHTQMYUSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106.0-107.5 °C | CAS Common Chemistry |
| Name | 4-Amino-3,5-dimethylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.75732 | RDKit |
| 1.7573 | RDKit | |
| Molar Refractivity | 45.04340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 146.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
