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Molecule
2,4-Dimethoxybenzonitrile
CAS: 4107-65-7 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4107-65-7
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
4107-65-7
SMILES
COc1ccc(C#N)c(OC)c1
InChI Key
RYRZSQQELLQCMZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3
Names and Synonyms
- 2,4-Dimethoxybenzonitrile Systematic Name
- Benzonitrile, 2,4-dimethoxy- Synonym
- 2,4-Dimethoxybenzonitrile Synonym
- 1-Cyano-2,4-dimethoxybenzene Synonym
- 4-Cyano-3-methoxyanisole Synonym
- NSC 27020 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RYRZSQQELLQCMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.5754799999999998 | RDKit |
| 1.5755 | RDKit | |
| Molar Refractivity | 44.26100000000002 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 |
| Boiling Point | 165-170 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
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MW = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
