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2-Methyl-3-Nitrophenol
CAS: 5460-31-1 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5460-31-1
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
2-Methyl-3-Nitrophenol
Phenol, 2-methyl-3-nitro-
o-Cresol, 3-nitro-
2-Methyl-3-nitrophenol
6-Hydroxy-2-nitrotoluene
3-Nitro-2-methylphenol
3-Nitro-o-cresol
NSC 25009
2-Hydroxy-6-nitrotoluene
Identifiers:
SMILES:
Cc1c(O)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
Key Properties
Melting Point
69 °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 | 153.14 g/mol | CAS Common Chemistry |
| 153.13699999999997 g/mol | RDKit | |
| 153.042593084 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(O)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GAKLFAZBKQGUBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | 2-Methyl-3-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 1.6088200000000001 | RDKit |
| Molar Refractivity | 39.49820000000002 | RDKit |
