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Molecule
4-Cyanophenylacetonitrile
CAS: 876-31-3 · C9H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 876-31-3
- Molecular Formula
- C9H6N2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
876-31-3
SMILES
N#CCc1ccc(C#N)cc1
InChI Key
QILKKAFYAFEWGU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2
Names and Synonyms
- 4-Cyanophenylacetonitrile Systematic Name
- Benzeneacetonitrile, 4-cyano- Synonym
- p-Tolunitrile, α-cyano- Synonym
- 4-Cyanobenzeneacetonitrile Synonym
- p-Cyanobenzylcyanide Synonym
- α-Cyano-p-tolunitrile Synonym
- 4-Cyanophenylacetonitrile Synonym
- 1-Cyano-4-(cyanomethyl)benzene Synonym
- α-Cyano-p-toluonitrile Synonym
- 4-Cyanobenzyl cyanide Synonym
- (p-Cyanophenyl)acetonitrile Synonym
- NSC 97215 Synonym
- 4-Cyanomethylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.161 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QILKKAFYAFEWGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104.5 °C | CAS Common Chemistry |
| Name | 4-Cyanophenylacetonitrile | 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 |
| Boiling Point | 142-143 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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.
