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Molecule
Benzeneacetonitrile, Α-Amino-, Hydrochloride (1:1)
CAS: 53641-60-4 · C8H9ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53641-60-4
- Molecular Formula
- C8H9ClN2
- Molecular Mass
- 168.63 g/mol
Identifiers
CAS Registry Number
53641-60-4
SMILES
Cl.N#CC(N)c1ccccc1
InChI Key
OGSYCVCLXAFDNE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5,8H,10H2;1H
Names and Synonyms
- Benzeneacetonitrile, Α-Amino-, Hydrochloride (1:1) Synonym
- Benzeneacetonitrile, α-amino-, hydrochloride (1:1) Synonym
- Benzeneacetonitrile, α-amino-, monohydrochloride Synonym
- Glycinonitrile, 2-phenyl-, monohydrochloride Synonym
- 1-Phenylglycinonitrile hydrochloride Synonym
- α-Aminophenylacetonitrile hydrochloride Synonym
- 2-Amino-2-phenylacetonitrile hydrochloride Synonym
- [(Cyano)(phenyl)methyl]amine hydrochloride Synonym
- 2-Amino-2-phenylethanenitrile hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.63 g/mol | CAS Common Chemistry |
| 168.627 g/mol | RDKit | |
| 168.624 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5,8H,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OGSYCVCLXAFDNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | Benzeneacetonitrile, α-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.63178 | RDKit |
| 1.6318 | RDKit | |
| 1.6 | chempirical lib | |
| Molar Refractivity | 46.231400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.045425968 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 = 168.63 g/mol. Edit any field — others recompute live.
