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Molecule
2-Aminobenzeneacetonitrile
CAS: 2973-50-4 · C8H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2973-50-4
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
2973-50-4
SMILES
N#CCc1ccccc1N
InChI Key
LMDPYYUISNUGGT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2
Names and Synonyms
- 2-Aminobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 2-amino- Synonym
- Acetonitrile, (o-aminophenyl)- Synonym
- 2-Aminobenzeneacetonitrile Synonym
- o-Aminobenzyl cyanide Synonym
- 2-Aminobenzyl cyanide Synonym
- (2-Aminophenyl)acetonitrile Synonym
- 2-(Cyanomethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.16599999999994 g/mol | RDKit | |
| 132.166 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LMDPYYUISNUGGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Aminobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.3348799999999998 | RDKit |
| 1.3349 | RDKit | |
| Molar Refractivity | 40.17140000000001 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 132.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
