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Molecule
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
Identifiers
CAS Registry Number
6265-07-2
SMILES
Cc1cc(N)c(O)c([N+](=O)[O-])c1
InChI Key
AJWIWEGQLDDWQC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,8H2,1H3
Names and Synonyms
- 2-Amino-4-Methyl-6-Nitrophenol Synonym
- Phenol, 2-amino-4-methyl-6-nitro- Synonym
- p-Cresol, 2-amino-6-nitro- Synonym
- 2-Amino-4-methyl-6-nitrophenol Synonym
- 2-Nitro-4-methyl-6-amino-phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.15200000000002 g/mol | RDKit | |
| 168.152 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 |
| 84.55 Ų | chempirical lib | |
| LogP | 1.1910199999999997 | RDKit |
| 1.191 | RDKit | |
| Molar Refractivity | 43.91060000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 168.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3.
