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Molecule
Cinnamonitrile
CAS: 4360-47-8 · C9H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4360-47-8
- Molecular Formula
- C9H7N
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
4360-47-8
SMILES
N#CC=Cc1ccccc1
InChI Key
ZWKNLRXFUTWSOY-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H
Names and Synonyms
- Cinnamonitrile Synonym
- 2-Propenenitrile, 3-phenyl- Synonym
- 1-Cyano-2-phenylethene Synonym
- 1-Cyano-2-phenylethylene Synonym
- β-Phenylacrylonitrile Synonym
- 3-Phenylpropenenitrile Synonym
- NSC 42118 Synonym
- NSC 49137 Synonym
- Cinnamyl nitrile Synonym
- Cinnamonitrile Synonym
- 3-Phenyl-2-propenenitrile Synonym
- Styryl cyanide Synonym
- β-Cyanostyrene Synonym
- 3-Phenylacrylonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.16199999999998 g/mol | RDKit | |
| 129.162 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.031 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKNLRXFUTWSOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | Cinnamonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.2233799999999997 | RDKit |
| 2.2234 | RDKit | |
| Molar Refractivity | 41.08900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.057849224 g/mol | RDKit |
| Boiling Point | 134-136 °C @ 12 Torr | CAS Common Chemistry |
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 = 129.16 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N.
