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4-Hydroxy-2,6-Dimethylbenzonitrile
CAS: 58537-99-8 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58537-99-8
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
4-Hydroxy-2,6-Dimethylbenzonitrile
4-Cyano-3,5-dimethylphenol
4-Hydroxy-2,6-dimethylbenzonitrile
Benzonitrile, 4-hydroxy-2,6-dimethyl-
Identifiers:
SMILES:
Cc1cc(O)cc(C)c1C#N
InChI:
InChI=1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.88072 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C(=CC(O)=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KZEJTKHRBQWACL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 174-175 °C None | Legacy Database |
| cas-name | 4-Hydroxy-2,6-dimethylbenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.29580000000002 | RDKit |
