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4-Methoxybenzenepropanenitrile
CAS: 22442-48-4 | C10H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22442-48-4
Molecular Formula:
C10H11NO
Molecular Mass:
161.20 g/mol
Names and Synonyms:
4-Methoxybenzenepropanenitrile
Benzenepropanenitrile, 4-methoxy-
Hydrocinnamonitrile, p-methoxy-
4-Methoxybenzenepropanenitrile
3-(4-Methoxyphenyl)propionitrile
β-(4-Methoxyphenyl)propionitrile
3-(p-Methoxyphenyl)propionitrile
3-(4-Methoxyphenyl)propanenitrile
Identifiers:
SMILES:
COc1ccc(CCC#N)cc1
InChI:
InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
Key Properties
Boiling Point
172-173 °C @ Press: 17 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.204 g/mol | RDKit | |
| 161.084063972 g/mol | RDKit | |
| Boiling Point | 172-173 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORAXBZFDDWPRRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxybenzenepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 2.1513799999999996 | RDKit |
| Molar Refractivity | 46.928000000000026 | RDKit |
