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2,4-Diaminoanisole
CAS: 615-05-4 | C7H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-05-4
Molecular Formula:
C7H10N2O
Molecular Weight:
138.17 g/mol
Names and Synonyms:
2,4-Diaminoanisole
1-Methoxy-2,4-diaminobenzene
2,4-Diamino-1-methoxybenzene
4-Methoxy-1,3-phenylenediamine
2,4-Diaminophenyl methyl ether
3-Amino-4-methoxyaniline
p-Methoxy-m-phenylenediamine
1,3-Diamino-4-methoxybenzene
4-Methoxy-m-phenylenediamine
Pelagol Grey L
Pelagol DA
Pelagol L
Furro L
2,4-Diaminoanisole
C.I. Oxidation Base 12
C.I. 76050
4-Methoxy-1,3-benzenediamine
m-Phenylenediamine, 4-methoxy-
1,3-Benzenediamine, 4-methoxy-
Identifiers:
SMILES:
COc1ccc(N)cc1N
InChI:
InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3
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 | 138.17 g/mol | Legacy Database |
| cas-boiling-point | 221 °C None | Legacy Database |
| cas-canonical-smile | O(C1=CC=C(N)C=C1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BAHPQISAXRFLCL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 67-68 °C None | Legacy Database |
| cas-name | 2,4-Diaminoanisole None | Legacy Database |
| LogP | 0.8595999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 61.269999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.8188 | RDKit |
