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Molecule
Benzenepropanenitrile
CAS: 645-59-0 · C9H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-59-0
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
645-59-0
SMILES
N#CCCc1ccccc1
InChI Key
ACRWYXSKEHUQDB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
Names and Synonyms
- Benzenepropanenitrile Synonym
- Benzenepropanenitrile Synonym
- Hydrocinnamonitrile Synonym
- β-Phenylpropionitrile Synonym
- Benzenepropionitrile Synonym
- 3-Phenylpropionitrile Synonym
- 3-Phenylpropanenitrile Synonym
- 2-Phenylethyl cyanide Synonym
- (2-Cyanoethyl)benzene Synonym
- 1-Cyano-2-phenylethane Synonym
- Phenethyl cyanide Synonym
- 1-Phenyl-2-cyanoethane Synonym
- 3-Phenylpropanonitrile Synonym
- Benzylacetonitrile Synonym
- Dihydrocinnamonitrile Synonym
- NSC 16936 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17799999999997 g/mol | RDKit | |
| 131.178 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0016 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ACRWYXSKEHUQDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Benzenepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.14278 | RDKit |
| 2.1428 | RDKit | |
| Molar Refractivity | 40.37600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 131.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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60
40
20
0 ppm
| 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 = 131.18 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
