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Molecule
3-Hydroxy-4-Methoxybenzonitrile
CAS: 52805-46-6 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52805-46-6
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
52805-46-6
SMILES
COc1ccc(C#N)cc1O
InChI Key
ASQHIJLQYYFUDN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,1H3
Names and Synonyms
- 3-Hydroxy-4-Methoxybenzonitrile Synonym
- Benzonitrile, 3-hydroxy-4-methoxy- Synonym
- 3-Hydroxy-4-methoxybenzonitrile Synonym
- 2-Methoxy-5-cyanophenol Synonym
- 5-Cyano-2-methoxyphenol 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(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 |
| 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
