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Molecule
3-Methoxy-4-Methylaniline
CAS: 16452-01-0 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16452-01-0
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
16452-01-0
SMILES
COc1cc(N)ccc1C
InChI Key
ONADZNBSLRAJFW-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
Names and Synonyms
- 3-Methoxy-4-Methylaniline Systematic Name
- Benzenamine, 3-methoxy-4-methyl- Synonym
- m-Anisidine, 4-methyl- Synonym
- 3-Methoxy-4-methylbenzenamine Synonym
- 4-Amino-2-methoxytoluene Synonym
- 2-Methoxy-4-aminotoluene Synonym
- 3-Methoxy-4-methylaniline Synonym
- 3-Methoxy-p-toluidine Synonym
- 4-Methyl-3-methoxyaniline Synonym
- (3-Methoxy-4-methylphenyl)amine Synonym
- 5-Amino-2-methylanisole Synonym
- 3-Methoxy-4-toluidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 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 |
| 1.5858 | RDKit | |
| Molar Refractivity | 42.143400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
