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Molecule
3,5-Dimethoxyaniline
CAS: 10272-07-8 · C8H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10272-07-8
- Molecular Formula
- C8H11NO2
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
10272-07-8
SMILES
COc1cc(N)cc(OC)c1
InChI Key
WNRGWPVJGDABME-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3
Names and Synonyms
- 3,5-Dimethoxyaniline Systematic Name
- Benzenamine, 3,5-dimethoxy- Synonym
- Aniline, 3,5-dimethoxy- Synonym
- 3,5-Dimethoxybenzenamine Synonym
- 3,5-Dimethoxyaniline Synonym
- 3,5-Dimethoxyphenylamine Synonym
- 3,5-Dimethoxybenzeneamine Synonym
- 3,5-Bis(methyloxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.181 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C(OC)C=C(N)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNRGWPVJGDABME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.286 | RDKit |
| Molar Refractivity | 43.95840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 153.078978592 g/mol | RDKit |
| Boiling Point | 178 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO2.
