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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 Mass:
137.18 g/mol
Names and Synonyms:
3-Methoxy-4-Methylaniline
Benzenamine, 3-methoxy-4-methyl-
m-Anisidine, 4-methyl-
3-Methoxy-4-methylbenzenamine
4-Amino-2-methoxytoluene
2-Methoxy-4-aminotoluene
3-Methoxy-4-methylaniline
3-Methoxy-p-toluidine
4-Methyl-3-methoxyaniline
(3-Methoxy-4-methylphenyl)amine
5-Amino-2-methylanisole
3-Methoxy-4-toluidine
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
Key Properties
Boiling Point
251 °C
CAS Common Chemistry
Melting Point
56.5 °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 | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Boiling Point | 251 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC(N)=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONADZNBSLRAJFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 3-Methoxy-4-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.58582 | RDKit |
| Molar Refractivity | 42.143400000000014 | RDKit |
