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Molecule
4-Methoxybenzonitrile
CAS: 874-90-8 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-90-8
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
874-90-8
SMILES
COc1ccc(C#N)cc1
InChI Key
XDJAAZYHCCRJOK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
Names and Synonyms
- 4-Methoxybenzonitrile Systematic Name
- Benzonitrile, 4-methoxy- Synonym
- p-Anisonitrile Synonym
- 4-Methoxybenzonitrile Synonym
- p-Cyanoanisole Synonym
- p-Methoxybenzonitrile Synonym
- p-Methoxyphenyl cyanide Synonym
- p-Anisylnitrile Synonym
- 4-Cyanoanisole Synonym
- 4-Cyanomethoxybenzene Synonym
- p-Cyanophenyl methyl ether Synonym
- 1-Cyano-4-methoxybenzene Synonym
- p-Methoxycyanobenzene Synonym
- NSC 3777 Synonym
- NSC 71539 Synonym
- p-Anisolecarbonitrile Synonym
- Aubepinenitrile Synonym
- 4-Methoxybenzenenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| Boiling Point | 256.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDJAAZYHCCRJOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5668799999999998 | RDKit |
| 1.5669 | RDKit | |
| Molar Refractivity | 37.70900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 133.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
