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Molecule
4-Formyl-3-Methoxybenzonitrile
CAS: 21962-45-8 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21962-45-8
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
21962-45-8
SMILES
COc1cc(C#N)ccc1C=O
InChI Key
ZXENVSJZOHXCKL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4,6H,1H3
Names and Synonyms
- 4-Formyl-3-Methoxybenzonitrile Systematic Name
- Benzonitrile, 4-formyl-3-methoxy- Synonym
- Terephthalaldehydonitrile, 3-methoxy- Synonym
- 4-Formyl-3-methoxybenzonitrile Synonym
- 2-Methoxy-4-cyanobenzaldehyde Synonym
- 4-Cyano-2-methoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4,6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXENVSJZOHXCKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C | CAS Common Chemistry |
| Name | 4-Formyl-3-methoxybenzonitrile | 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 | 50.089999999999996 Ų | RDKit |
| 50.09 Ų | RDKit | |
| LogP | 1.37938 | RDKit |
| 1.3794 | RDKit | |
| Molar Refractivity | 43.09650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 161.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
