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Molecule
4-Methoxybenzenepropanenitrile
CAS: 22442-48-4 · C10H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22442-48-4
- Molecular Formula
- C10H11NO
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
22442-48-4
SMILES
COc1ccc(CCC#N)cc1
InChI Key
ORAXBZFDDWPRRD-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
Names and Synonyms
- 4-Methoxybenzenepropanenitrile Systematic Name
- Benzenepropanenitrile, 4-methoxy- Synonym
- Hydrocinnamonitrile, p-methoxy- Synonym
- 4-Methoxybenzenepropanenitrile Synonym
- 3-(4-Methoxyphenyl)propionitrile Synonym
- β-(4-Methoxyphenyl)propionitrile Synonym
- 3-(p-Methoxyphenyl)propionitrile Synonym
- 3-(4-Methoxyphenyl)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.204 g/mol | RDKit | |
| 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 |
| 33.02 Ų | RDKit | |
| LogP | 2.1513799999999996 | RDKit |
| 2.1514 | RDKit | |
| Molar Refractivity | 46.928000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 161.084063972 g/mol | RDKit |
| Boiling Point | 172-173 °C @ 17 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO.
