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Molecule
(4-Hydroxy-3-Methoxyphenyl)Acetonitrile
CAS: 4468-59-1 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4468-59-1
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
4468-59-1
SMILES
COc1cc(CC#N)ccc1O
InChI Key
SDVYWMWQCJEYTC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3
Names and Synonyms
- (4-Hydroxy-3-Methoxyphenyl)Acetonitrile Common Name
- Benzeneacetonitrile, 4-hydroxy-3-methoxy- Synonym
- Acetonitrile, (4-hydroxy-3-methoxyphenyl)- Synonym
- 4-Hydroxy-3-methoxybenzeneacetonitrile Synonym
- Homovanillonitrile Synonym
- (4-Hydroxy-3-methoxyphenyl)acetonitrile Synonym
- 2-Methoxy-4-(cyanomethyl)phenol Synonym
- 2-(4-Hydroxy-3-methoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.17600000000002 g/mol | RDKit | |
| 163.176 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 |
| 1.4669 | RDKit | |
| Molar Refractivity | 43.97580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
