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3,4-Dimethoxyaniline
CAS: 6315-89-5 | C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6315-89-5
Molecular Formula:
C8H11NO2
Molecular Weight:
153.18099999999998 g/mol
Names and Synonyms:
3,4-Dimethoxyaniline
3,4-Bis(methoxy)aniline
NSC 21033
4-Amino-1,2-dimethoxybenzene
3,4-Dimethoxyphenylamine
4-Aminoveratrol
2-Methoxy-4-aminoanisole
4-Aminoveratrole
3,4-Dimethoxyaniline
3,4-Dimethoxybenzenamine
Aniline, 3,4-dimethoxy-
Benzenamine, 3,4-dimethoxy-
Identifiers:
SMILES:
COc1ccc(N)cc1OC
InChI:
InChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.18099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| Physical Properties | LogP | 1.2859999999999998 | RDKit |
| cas-name | 3,4-Dimethoxyaniline | Legacy Database | |
| molecular_mass | 153.18 g/mol | Legacy Database | |
| cas-boiling-point | 160 °C @ Press: 14 Torr | Legacy Database | |
| cas-canonical-smile | O(C1=CC=C(N)C=C1OC)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LGDHZCLREKIGKJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 85 °C | Legacy Database | |
| Molar | Molar Refractivity | 43.95840000000001 | RDKit |
