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Molecule
3-Methoxy-4-Methylbenzonitrile
CAS: 3556-60-3 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3556-60-3
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
3556-60-3
SMILES
COc1cc(C#N)ccc1C
InChI Key
QLJZMAGXHHXXMS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,1-2H3
Names and Synonyms
- 3-Methoxy-4-Methylbenzonitrile Systematic Name
- Benzonitrile, 3-methoxy-4-methyl- Synonym
- m-Anisonitrile, 4-methyl- Synonym
- 3-Methoxy-4-methylbenzonitrile Synonym
- 3-Methoxy-4-methylcyanobenzene Synonym
- 4-Methyl-3-methoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLJZMAGXHHXXMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52.5 °C | CAS Common Chemistry |
| Name | 3-Methoxy-4-methylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 1.8753 | RDKit |
| Molar Refractivity | 42.446000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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60
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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.
External Resources
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
