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Molecule
4-Aminobenzeneacetonitrile
CAS: 3544-25-0 · C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3544-25-0
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
3544-25-0
SMILES
N#CCc1ccc(N)cc1
InChI Key
YCWRFIYBUQBHJI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2
Names and Synonyms
- 4-Aminobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 4-amino- Synonym
- Acetonitrile, (p-aminophenyl)- Synonym
- 4-Aminobenzeneacetonitrile Synonym
- (p-Aminophenyl)acetonitrile Synonym
- (4-Aminophenyl)acetonitrile Synonym
- 4-(Cyanomethyl)aniline Synonym
- p-Aminobenzyl cyanide Synonym
- 4-Aminobenzyl cyanide Synonym
- [4-(Cyanomethyl)phenyl]amine Synonym
- 4-Aminophenylacetic acid nitrile Synonym
- 2-(4-Aminophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.166 g/mol | RDKit | |
| Boiling Point | 312 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YCWRFIYBUQBHJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 4-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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1
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200 ppm
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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 = 132.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
