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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 Mass:
133.15 g/mol
Names and Synonyms:
4-Methoxybenzonitrile
Benzonitrile, 4-methoxy-
p-Anisonitrile
4-Methoxybenzonitrile
p-Cyanoanisole
p-Methoxybenzonitrile
p-Methoxyphenyl cyanide
p-Anisylnitrile
4-Cyanoanisole
4-Cyanomethoxybenzene
p-Cyanophenyl methyl ether
1-Cyano-4-methoxybenzene
p-Methoxycyanobenzene
NSC 3777
NSC 71539
p-Anisolecarbonitrile
Aubepinenitrile
4-Methoxybenzenenitrile
Identifiers:
SMILES:
COc1ccc(C#N)cc1
InChI:
InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
Key Properties
Boiling Point
256.5 °C
CAS Common Chemistry
Melting Point
61.5 °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 | 133.15 g/mol | CAS Common Chemistry |
| 133.052763844 g/mol | RDKit | |
| Boiling Point | 256.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDJAAZYHCCRJOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 4-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 |
| LogP | 1.5668799999999998 | RDKit |
| Molar Refractivity | 37.70900000000001 | RDKit |
