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4-Formyl-3-Methoxybenzonitrile
CAS: 21962-45-8 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21962-45-8
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
4-Formyl-3-Methoxybenzonitrile
Benzonitrile, 4-formyl-3-methoxy-
Terephthalaldehydonitrile, 3-methoxy-
4-Formyl-3-methoxybenzonitrile
2-Methoxy-4-cyanobenzaldehyde
4-Cyano-2-methoxybenzaldehyde
Identifiers:
SMILES:
COc1cc(C#N)ccc1C=O
InChI:
InChI=1S/C9H7NO2/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4,6H,1H3
Key Properties
Melting Point
109-111 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.047678464 g/mol | RDKit | |
| 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 |
| LogP | 1.37938 | RDKit |
| Molar Refractivity | 43.09650000000002 | RDKit |
