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Molecule
3-Methoxybenzonitrile
CAS: 1527-89-5 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1527-89-5
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
1527-89-5
SMILES
COc1cccc(C#N)c1
InChI Key
KLXSUMLEPNAZFK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
Names and Synonyms
- 3-Methoxybenzonitrile Synonym
- Benzonitrile, 3-methoxy- Synonym
- m-Anisonitrile Synonym
- 3-Methoxybenzonitrile Synonym
- m-Methoxybenzonitrile Synonym
- m-Cyanoanisole Synonym
- 3-Cyanoanisole Synonym
- NSC 225049 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLXSUMLEPNAZFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
| Boiling Point | 164-165 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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.
