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Molecule
2-Amino-4-Methylbenzonitrile
CAS: 26830-96-6 · C8H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26830-96-6
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
26830-96-6
SMILES
Cc1ccc(C#N)c(N)c1
InChI Key
LGNVAEIITHYWCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
Names and Synonyms
- 2-Amino-4-Methylbenzonitrile Systematic Name
- Benzonitrile, 2-amino-4-methyl- Synonym
- p-Tolunitrile, 2-amino- Synonym
- 2-Amino-4-methylbenzonitrile Synonym
- 2-Amino-p-toluonitrile Synonym
- 4-Methylanthranilonitrile Synonym
- 2-Cyano-5-methylaniline Synonym
- 4-Methyl-2-aminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.16600000000003 g/mol | RDKit | |
| 132.166 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGNVAEIITHYWCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | 2-Amino-4-methylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.4489 | RDKit |
| Molar Refractivity | 40.30640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 132.068748256 g/mol | RDKit |
| Boiling Point | 150-152 °C @ 15 Torr | CAS Common Chemistry |
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 = 132.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
