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(4-Hydroxy-3-Methoxyphenyl)Acetonitrile
CAS: 4468-59-1 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4468-59-1
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
(4-Hydroxy-3-Methoxyphenyl)Acetonitrile
Benzeneacetonitrile, 4-hydroxy-3-methoxy-
Acetonitrile, (4-hydroxy-3-methoxyphenyl)-
4-Hydroxy-3-methoxybenzeneacetonitrile
Homovanillonitrile
(4-Hydroxy-3-methoxyphenyl)acetonitrile
2-Methoxy-4-(cyanomethyl)phenol
2-(4-Hydroxy-3-methoxyphenyl)acetonitrile
Identifiers:
SMILES:
COc1cc(CC#N)ccc1O
InChI:
InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Melting Point
56.5 °C
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 | 163.18 g/mol | CAS Common Chemistry |
| 163.17600000000002 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDVYWMWQCJEYTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | (4-Hydroxy-3-methoxyphenyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.25 Ų | RDKit |
| LogP | 1.46688 | RDKit |
| Molar Refractivity | 43.97580000000003 | RDKit |
