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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 Mass:
147.18 g/mol
Names and Synonyms:
4-Hydroxy-2,6-Dimethylbenzonitrile
Benzonitrile, 4-hydroxy-2,6-dimethyl-
4-Hydroxy-2,6-dimethylbenzonitrile
4-Cyano-3,5-dimethylphenol
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
Key Properties
Melting Point
174-175 °C
CAS Common Chemistry
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 | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=CC(O)=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZEJTKHRBQWACL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-2,6-dimethylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| LogP | 1.88072 | RDKit |
| Molar Refractivity | 42.29580000000002 | RDKit |
