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3-Methyl-2-Nitrophenol
CAS: 4920-77-8 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4920-77-8
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
3-Methyl-2-Nitrophenol
Phenol, 3-methyl-2-nitro-
m-Cresol, 2-nitro-
3-Methyl-2-nitrophenol
3-Hydroxy-2-nitrotoluene
2-Nitro-3-methylphenol
2-Nitro-m-cresol
2-Hydroxy-6-methylnitrobenzene
NSC 41206
2-Nitro-3-hydroxytoluene
2-Methyl-6-hydroxynitrobenzene
Identifiers:
SMILES:
Cc1cccc(O)c1[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3
Key Properties
Boiling Point
106-108 °C
CAS Common Chemistry
Melting Point
35-39 °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 |
| 153.137 g/mol | RDKit | |
| 153.042593084 g/mol | RDKit | |
| Boiling Point | 106-108 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(O)=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QIORDSKCCHRSSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-39 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-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 |
