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Molecule
4-Cyanobenzylamine
CAS: 10406-25-4 · C8H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10406-25-4
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
10406-25-4
SMILES
N#Cc1ccc(CN)cc1
InChI Key
LFIWXXXFJFOECP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2
Names and Synonyms
- 4-Cyanobenzylamine Systematic Name
- Benzonitrile, 4-(aminomethyl)- Synonym
- p-Tolunitrile, α-amino- Synonym
- 4-(Aminomethyl)benzonitrile Synonym
- p-Cyanobenzylamine Synonym
- 4-Cyanobenzylamine Synonym
- p-Cyanophenylmethylamine Synonym
- α-Amino-p-tolunitrile Synonym
- (4-Cyanophenyl)methanamine 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 | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9406 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFIWXXXFJFOECP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 4-Cyanobenzylamine | 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 | 1.01698 | RDKit |
| 1.017 | RDKit | |
| Molar Refractivity | 39.04840000000001 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 | 92 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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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Quick conversion
MW = 132.17 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
