Back to Search
Molecule
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 Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
4421-08-3
SMILES
COc1cc(C#N)ccc1O
InChI Key
QJRWLNLUIAJTAD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
Names and Synonyms
- 4-Hydroxy-3-Methoxybenzonitrile Synonym
- Benzonitrile, 4-hydroxy-3-methoxy- Synonym
- Vanillonitrile Synonym
- 4-Hydroxy-3-methoxybenzonitrile Synonym
- 3-Methoxy-4-hydroxybenzonitrile Synonym
- 4-Cyano-2-methoxyphenol Synonym
- 2-Methoxy-4-cyanophenol Synonym
- NSC 158285 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJRWLNLUIAJTAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-3-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 |
| 1.2725 | RDKit | |
| Molar Refractivity | 39.37380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.047678464 g/mol | RDKit |
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
Convert
Quick conversion
MW = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
