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(4-Methoxyphenyl)Acetonitrile
CAS: 104-47-2 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-47-2
Molecular Formula:
C9H9NO
Molecular Mass:
147.18 g/mol
Names and Synonyms:
(4-Methoxyphenyl)Acetonitrile
Benzeneacetonitrile, 4-methoxy-
Acetonitrile, (p-methoxyphenyl)-
4-Methoxybenzeneacetonitrile
p-Methoxybenzyl cyanide
(p-Methoxyphenyl)acetonitrile
p-Methoxybenzeneacetonitrile
(4-Methoxyphenyl)acetonitrile
p-Anisylacetonitrile
4-Methoxybenzyl cyanide
NSC 96
p-Methoxybenzylnitrile
2-(4-Methoxyphenyl)acetonitrile
PAI 106
1-(Cyanomethyl)-4-methoxybenzene
Identifiers:
SMILES:
COc1ccc(CC#N)cc1
InChI:
InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
Key Properties
Boiling Point
286.5 °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 |
| 147.17700000000002 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Boiling Point | 286.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PACGLQCRGWFBJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Methoxyphenyl)acetonitrile | 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 |
