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Molecule
2-Cyanobenzeneacetonitrile
CAS: 3759-28-2 · C9H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3759-28-2
- Molecular Formula
- C9H6N2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
3759-28-2
SMILES
N#CCc1ccccc1C#N
InChI Key
GKHSEDFDYXZGCG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2
Names and Synonyms
- 2-Cyanobenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 2-cyano- Synonym
- o-Tolunitrile, α-cyano- Synonym
- 2-Cyanobenzeneacetonitrile Synonym
- α-Cyano-o-tolunitrile Synonym
- o-Cyanobenzyl cyanide Synonym
- α-Cyano-o-toluonitrile Synonym
- 1-Cyano-2-(cyanomethyl)benzene Synonym
- (o-Cyanophenyl)acetonitrile Synonym
- 2-Cyanobenzyl cyanide Synonym
- (2-Cyanophenyl)acetonitrile Synonym
- Homophthalonitrile Synonym
- 2-(Cyanomethyl)benzonitrile Synonym
- NSC 340237 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.16099999999997 g/mol | RDKit | |
| 142.161 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GKHSEDFDYXZGCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | 2-Cyanobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.62436 | RDKit |
| 1.6244 | RDKit | |
| Molar Refractivity | 40.47400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 142.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2.
