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4-Amino-3-Methylphenol
CAS: 2835-99-6 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2835-99-6
Molecular Formula:
C7H9NO
Molecular Weight:
123.15499999999999 g/mol
Names and Synonyms:
4-Amino-3-Methylphenol
4-Amino-3-cresol
NSC 72170
4-Amino-m-cresol
3-Methyl-p-aminophenol
m-Methyl-p-aminophenol
4-Hydroxy-o-toluidine
3-Methyl-4-aminophenol
4-Hydroxy-2-methylaniline
4-Amino-m-cresol
p-Hydroxy-o-toluidine
p-Amino-m-cresol
2-Methyl-4-hydroxyaniline
4-Amino-3-methylphenol
m-Cresol, 4-amino-
Phenol, 4-amino-3-methyl-
Identifiers:
SMILES:
Cc1cc(O)ccc1N
InChI:
InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,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
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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2828199999999998 | RDKit |
| molecular_mass | 123.16 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C(N)C(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QGNGOGOOPUYKMC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 173-176 °C (decomp) None | Legacy Database |
| cas-name | 4-Amino-3-methylphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.2562 | RDKit |
