Back to Search
2-Methoxybenzeneacetonitrile
CAS: 7035-03-2 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7035-03-2
Molecular Formula:
C9H9NO
Molecular Mass:
147.18 g/mol
Names and Synonyms:
2-Methoxybenzeneacetonitrile
Benzeneacetonitrile, 2-methoxy-
Acetonitrile, (o-methoxyphenyl)-
2-Methoxybenzeneacetonitrile
o-Methoxyphenylacetonitrile
2-Methoxyphenylacetonitrile
2-Methoxybenzyl cyanide
o-Methoxybenzyl cyanide
2-(o-Methoxyphenyl)acetonitrile
2-(2-Methoxyphenyl)acetonitrile
Identifiers:
SMILES:
COc1ccccc1CC#N
InChI:
InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
Key Properties
Boiling Point
114 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
69.8 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWJKILXTMUGXOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.8 °C | CAS Common Chemistry |
| Name | 2-Methoxybenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 1.76128 | RDKit |
| Molar Refractivity | 42.31100000000002 | RDKit |
