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O-Anisidine
CAS: 90-04-0 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-04-0
Molecular Formula:
C7H9NO
Molecular Weight:
123.15499999999999 g/mol
Names and Synonyms:
O-Anisidine
Benzenamine, 2-methoxy-
o-Anisidine
2-Methoxybenzenamine
o-Aminoanisole
2-Aminoanisole
2-Methoxyaniline
o-Methoxyaniline
o-Methoxyphenylamine
1-Amino-2-methoxybenzene
2-Methoxy-1-aminobenzene
o-Aminomethoxybenzene
2-Methoxyphenylamine
2-Aminomethoxybenzene
NSC 3122
Identifiers:
SMILES:
COc1ccccc1N
InChI:
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.16 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/O-Anisidine None | Legacy Database |
| cas-boiling-point | 225 °C None | Legacy Database |
| cas-canonical-smile | O(C=1C=CC=CC1N)C None | Legacy Database |
| cas-density | 1.098 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VMPITZXILSNTON-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 5 °C None | Legacy Database |
| cas-name | 2-Methoxyaniline None | Legacy Database |
| wikipedia-name | o-Anisidine None | Legacy Database |
| LogP | 1.2773999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.4064 | RDKit |
