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3-Methoxy-4-Methylaniline
CAS: 16452-01-0 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16452-01-0
Molecular Formula:
C8H11NO
Molecular Weight:
137.182 g/mol
Names and Synonyms:
3-Methoxy-4-Methylaniline
3-Methoxy-p-toluidine
3-Methoxy-4-methylaniline
5-Amino-2-methylanisole
4-Methyl-3-methoxyaniline
3-Methoxy-4-methylbenzenamine
2-Methoxy-4-aminotoluene
Benzenamine, 3-methoxy-4-methyl-
3-Methoxy-4-toluidine
(3-Methoxy-4-methylphenyl)amine
4-Amino-2-methoxytoluene
m-Anisidine, 4-methyl-
Identifiers:
SMILES:
COc1cc(N)ccc1C
InChI:
InChI=1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-boiling-point | 251 °C None | Legacy Database |
| cas-canonical-smile | O(C1=CC(N)=CC=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ONADZNBSLRAJFW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 56.5 °C None | Legacy Database |
| cas-name | 3-Methoxy-4-methylaniline None | Legacy Database |
| LogP | 1.58582 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.182 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 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 | 1 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 | 35.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.143400000000014 | RDKit |
