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3-Hydroxy-4-Methoxybenzonitrile
CAS: 52805-46-6 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52805-46-6
Molecular Formula:
C8H7NO2
Molecular Mass:
149.15 g/mol
Names and Synonyms:
3-Hydroxy-4-Methoxybenzonitrile
Benzonitrile, 3-hydroxy-4-methoxy-
3-Hydroxy-4-methoxybenzonitrile
2-Methoxy-5-cyanophenol
5-Cyano-2-methoxyphenol
Identifiers:
SMILES:
COc1ccc(C#N)cc1O
InChI:
InChI=1S/C8H7NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,1H3
Key Properties
Melting Point
124 °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 | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| 149.047678464 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASQHIJLQYYFUDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4-methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.25 Ų | RDKit |
| LogP | 1.2724799999999998 | RDKit |
| Molar Refractivity | 39.37380000000002 | RDKit |
