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(3-Methoxyphenyl)Acetonitrile
CAS: 19924-43-7 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19924-43-7
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
(3-Methoxyphenyl)Acetonitrile
Limnanthin nitrile
NSC 143401
2-(3-Methoxyphenyl)acetonitrile
3-Methoxybenzyl cyanide
(3-Methoxyphenyl)acetonitrile
m-Methoxybenzyl cyanide
(m-Methoxyphenyl)acetonitrile
3-Methoxybenzeneacetonitrile
Acetonitrile, (m-methoxyphenyl)-
Benzeneacetonitrile, 3-methoxy-
Identifiers:
SMILES:
COc1cccc(CC#N)c1
InChI:
InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7612799999999997 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-boiling-point | 152 °C None | Legacy Database |
| cas-canonical-smile | N#CCC=1C=CC=C(OC)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LXKNAUOWEJWGTE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (3-Methoxyphenyl)acetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.31100000000002 | RDKit |
