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3,4,5-Trimethoxyaniline
CAS: 24313-88-0 | C9H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24313-88-0
Molecular Formula:
C9H13NO3
Molecular Mass:
183.21 g/mol
Names and Synonyms:
3,4,5-Trimethoxyaniline
Benzenamine, 3,4,5-trimethoxy-
Aniline, 3,4,5-trimethoxy-
3,4,5-Trimethoxybenzenamine
3,4,5-Trimethoxyaniline
3,4,5-Trimethoxyphenylamine
NSC 37006
[3,4,5-Tris(methyloxy)phenyl]amine
3,4,5-Tris(methyloxy)aniline
1-(3,4,5-Trimethoxyphenyl)aniline
Identifiers:
SMILES:
COc1cc(N)cc(OC)c1OC
InChI:
InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3
Key Properties
Boiling Point
130-140 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
113-114 °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 | 183.21 g/mol | CAS Common Chemistry |
| 183.207 g/mol | RDKit | |
| 183.089543276 g/mol | RDKit | |
| Boiling Point | 130-140 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C(N)C=C(OC)C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XEFRNCLPPFDWAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.71000000000001 Ų | RDKit |
| LogP | 1.2946 | RDKit |
| Molar Refractivity | 50.510400000000025 | RDKit |
