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3-Methyl-4-Nitrophenol
CAS: 2581-34-2 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2581-34-2
Molecular Formula:
C7H7NO3
Molecular Weight:
153.13699999999997 g/mol
Names and Synonyms:
3-Methyl-4-Nitrophenol
Phenol, 3-methyl-4-nitro-
m-Cresol, 4-nitro-
3-Methyl-4-nitrophenol
p-Nitro-m-cresol
4-Nitro-m-cresol
2-Nitro-5-hydroxytoluene
5-Hydroxy-2-nitrotoluene
4-Nitro-3-methylphenol
4-Nitro-5-methylphenol
5-Methyl-4-nitrophenol
p-Nitro-m-methylphenol
NSC 69190
Identifiers:
SMILES:
Cc1cc(O)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.14 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(O)C=C1C | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=PIIZYNQECPTVEO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 127-129 °C | Legacy Database | |
| cas-name | 3-Methyl-4-nitrophenol | Legacy Database | |
| LogP | 1.6088200000000001 | RDKit | |
| Molecular | Molecular Weight | 153.13699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 39.49820000000002 | RDKit |
