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4-Hydroxy-3-Methoxybenzonitrile
CAS: 4421-08-3 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4421-08-3
Molecular Formula:
C8H7NO2
Molecular Weight:
149.149 g/mol
Names and Synonyms:
4-Hydroxy-3-Methoxybenzonitrile
Benzonitrile, 4-hydroxy-3-methoxy-
Vanillonitrile
4-Hydroxy-3-methoxybenzonitrile
3-Methoxy-4-hydroxybenzonitrile
4-Cyano-2-methoxyphenol
2-Methoxy-4-cyanophenol
NSC 158285
Identifiers:
SMILES:
COc1cc(C#N)ccc1O
InChI:
InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2724799999999998 | RDKit |
| molecular_mass | 149.15 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(O)C(OC)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QJRWLNLUIAJTAD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 86 °C None | Legacy Database |
| cas-name | 4-Hydroxy-3-methoxybenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.37380000000002 | RDKit |
