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Molecule
2-Methoxybenzonitrile
CAS: 6609-56-9 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6609-56-9
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
6609-56-9
SMILES
COc1ccccc1C#N
InChI Key
FSTPMFASNVISBU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
Names and Synonyms
- 2-Methoxybenzonitrile Synonym
- Benzonitrile, 2-methoxy- Synonym
- o-Anisonitrile Synonym
- 2-Methoxybenzonitrile Synonym
- o-Methoxybenzonitrile Synonym
- o-Cyanoanisole Synonym
- 2-Cyanoanisole Synonym
- 2-(Methyloxy)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999998 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.107 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 255.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSTPMFASNVISBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.5 °C | CAS Common Chemistry |
| Name | 2-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...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 133.15 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
