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Molecule
2-Hydroxy-3-Methoxybenzeneacetonitrile
CAS: 42973-56-8 · C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42973-56-8
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
42973-56-8
SMILES
COc1cccc(CC#N)c1O
InChI Key
HGPGOFBJMBBPAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-12-8-4-2-3-7(5-6-10)9(8)11/h2-4,11H,5H2,1H3
Names and Synonyms
- 2-Hydroxy-3-Methoxybenzeneacetonitrile Synonym
- Benzeneacetonitrile, 2-hydroxy-3-methoxy- Synonym
- 2-Hydroxy-3-methoxybenzeneacetonitrile Synonym
- (2-Hydroxy-3-methoxyphenyl)acetonitrile Synonym
- NSC 291918 Synonym
- 2-(2-Hydroxy-3-methoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=C(OC)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-12-8-4-2-3-7(5-6-10)9(8)11/h2-4,11H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HGPGOFBJMBBPAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxy-3-methoxybenzeneacetonitrile | 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 | 43.97580000000002 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...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
