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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
Names and Synonyms:
2-Hydroxy-3-Methoxybenzeneacetonitrile
Benzeneacetonitrile, 2-hydroxy-3-methoxy-
2-Hydroxy-3-methoxybenzeneacetonitrile
(2-Hydroxy-3-methoxyphenyl)acetonitrile
NSC 291918
2-(2-Hydroxy-3-methoxyphenyl)acetonitrile
Identifiers:
SMILES:
COc1cccc(CC#N)c1O
InChI:
InChI=1S/C9H9NO2/c1-12-8-4-2-3-7(5-6-10)9(8)11/h2-4,11H,5H2,1H3
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 |
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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 | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| 163.063328528 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 |
| Molar Refractivity | 43.97580000000002 | RDKit |
