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4-Methoxybenzonitrile
CAS: 874-90-8 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-90-8
Molecular Formula:
C8H7NO
Molecular Weight:
133.15 g/mol
Names and Synonyms:
4-Methoxybenzonitrile
4-Methoxybenzenenitrile
Aubepinenitrile
p-Anisolecarbonitrile
NSC 71539
NSC 3777
p-Methoxycyanobenzene
1-Cyano-4-methoxybenzene
p-Cyanophenyl methyl ether
4-Cyanomethoxybenzene
4-Cyanoanisole
p-Anisylnitrile
p-Methoxyphenyl cyanide
p-Methoxybenzonitrile
p-Cyanoanisole
4-Methoxybenzonitrile
p-Anisonitrile
Benzonitrile, 4-methoxy-
Identifiers:
SMILES:
COc1ccc(C#N)cc1
InChI:
InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,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 | 133.15 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.5668799999999998 | RDKit |
| cas-canonical-smile | N#CC1=CC=C(OC)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XDJAAZYHCCRJOK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 61.5 °C None | Legacy Database |
| cas-name | 4-Methoxybenzonitrile None | Legacy Database |
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-boiling-point | 256.5 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.70900000000001 | RDKit |
