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2-Amino-4-Methyl-6-Nitrophenol
CAS: 6265-07-2 | C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6265-07-2
Molecular Formula:
C7H8N2O3
Molecular Mass:
168.15 g/mol
Names and Synonyms:
2-Amino-4-Methyl-6-Nitrophenol
Phenol, 2-amino-4-methyl-6-nitro-
p-Cresol, 2-amino-6-nitro-
2-Amino-4-methyl-6-nitrophenol
2-Nitro-4-methyl-6-amino-phenol
Identifiers:
SMILES:
Cc1cc(N)c(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H8N2O3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,8H2,1H3
Key Properties
Melting Point
119 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.15200000000002 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(N)=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AJWIWEGQLDDWQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 2-Amino-4-methyl-6-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.39 Ų | RDKit |
| LogP | 1.1910199999999997 | RDKit |
| Molar Refractivity | 43.91060000000001 | RDKit |
