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Molecule
4-Methoxycinnamonitrile
CAS: 28446-68-6 · C10H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28446-68-6
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
28446-68-6
SMILES
COc1ccc(C=CC#N)cc1
InChI Key
CNBCNHHPIBKYBO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3
Names and Synonyms
- 4-Methoxycinnamonitrile Systematic Name
- 2-Propenenitrile, 3-(4-methoxyphenyl)- Synonym
- Cinnamonitrile, p-methoxy- Synonym
- 3-(4-Methoxyphenyl)-2-propenenitrile Synonym
- 4-Methoxycinnamonitrile Synonym
- 3-(p-Anisyl)acrylonitrile Synonym
- p-Methoxycinnamonitrile Synonym
- β-(4-Methoxyphenyl)acrylonitrile Synonym
- NSC 379284 Synonym
- 3-(4-Methoxyphenyl)acrylonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| Canonical SMILES | N#CC=CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNBCNHHPIBKYBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 4-Methoxycinnamonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 2.23198 | RDKit |
| 2.232 | RDKit | |
| Molar Refractivity | 47.64100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 159.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
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MW = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
