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Molecule
Cinnamonitrile
CAS: 1885-38-7 · C9H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1885-38-7
- Molecular Formula
- C9H7N
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
1885-38-7
SMILES
N#C/C=C/c1ccccc1
InChI Key
ZWKNLRXFUTWSOY-QPJJXVBHSA-N
InChI
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
Names and Synonyms
- Cinnamonitrile Common Name
- 2-Propenenitrile, 3-phenyl-, (2E)- Synonym
- Cinnamonitrile, (E)- Synonym
- 2-Propenenitrile, 3-phenyl-, (E)- Synonym
- (2E)-3-Phenyl-2-propenenitrile Synonym
- trans-β-Phenylacrylonitrile Synonym
- trans-Cinnamonitrile Synonym
- trans-3-Phenylpropenonitrile Synonym
- (E)-Cinnamonitrile Synonym
- (E)-3-Phenylacrylonitrile Synonym
- (E)-3-Phenylpropenenitrile Synonym
- trans-3-Phenyl-2-propenenitrile Synonym
- (2E)-3-Phenylprop-2-enenitrile Synonym
- NSC 77496 Synonym
- (2E)-3-Phenylprop-2-enenitrile Synonym
- 3-trans-Phenyl-acrylonitrile Synonym
- (E)-Cinnamyl nitrile Synonym
- Cinnamalva 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 | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0374 g/cm3 @ 15.2 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cinnamonitrile | CAS Common Chemistry |
| Boiling Point | 263.8 °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/b7-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKNLRXFUTWSOY-QPJJXVBHSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | (2E)-3-Phenyl-2-propenenitrile | CAS Common Chemistry |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N.
