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4-Hydroxy-3,5-Dimethoxybenzeneacetonitrile
CAS: 42973-55-7 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42973-55-7
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
4-Hydroxy-3,5-Dimethoxybenzeneacetonitrile
Benzeneacetonitrile, 4-hydroxy-3,5-dimethoxy-
4-Hydroxy-3,5-dimethoxybenzeneacetonitrile
(4-Hydroxy-3,5-dimethoxyphenyl)acetonitrile
3,5-Dimethoxy-4-hydroxyphenylacetonitrile
2-(4-Hydroxy-3,5-dimethoxyphenyl)acetonitrile
Identifiers:
SMILES:
COc1cc(CC#N)cc(OC)c1O
InChI:
InChI=1S/C10H11NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3H2,1-2H3
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 |
|---|
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 | 193.20 g/mol | CAS Common Chemistry |
| 193.202 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUEJSSNOWXNKAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-3,5-dimethoxybenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.480000000000004 Ų | RDKit |
| LogP | 1.4754799999999997 | RDKit |
| Molar Refractivity | 50.527800000000035 | RDKit |
