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3-Amino-2-Methylphenol
CAS: 53222-92-7 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53222-92-7
Molecular Formula:
C7H9NO
Molecular Weight:
123.15499999999996 g/mol
Names and Synonyms:
3-Amino-2-Methylphenol
Phenol, 3-amino-2-methyl-
o-Cresol, 3-amino-
3-Amino-2-methylphenol
2-Methyl-3-aminophenol
3-Amino-o-cresol
2-Amino-6-hydroxytoluene
3-Hydroxy-2-methylaniline
3-Amino-2-cresol
Identifiers:
SMILES:
Cc1c(N)cccc1O
InChI:
InChI=1S/C7H9NO/c1-5-6(8)3-2-4-7(5)9/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.16 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=CC(N)=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FLROJJGKUKLCAE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 124-129 °C None | Legacy Database |
| cas-name | 3-Amino-2-methylphenol None | Legacy Database |
| LogP | 1.2828199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999996 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.25620000000001 | RDKit |
