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4-Nitrotoluene
CAS: 99-99-0 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-99-0
Molecular Formula:
C7H7NO2
Molecular Weight:
137.138 g/mol
Names and Synonyms:
4-Nitrotoluene
4-Methyl-1-nitrobenzene
para-Nitrotoluene
NSC 9579
Benzene, 1-methyl-4-nitro-
Toluene, p-nitro-
1-Methyl-4-nitrobenzene
p-Methylnitrobenzene
p-Nitrotoluene
4-Nitrotoluol
PNT
4-Nitrotoluene
4-Methylnitrobenzene
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.14 g/mol | Legacy Database |
| density | 1.29 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Nitrotoluene None | Legacy Database |
| cas-boiling-point | 238 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(C=C1)C None | Legacy Database |
| cas-density | 1.29 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZPTVNYMJQHSSEA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 53-54 °C None | Legacy Database |
| cas-name | 4-Nitrotoluene None | Legacy Database |
| wikipedia-name | 4-Nitrotoluene None | Legacy Database |
| LogP | 1.90322 | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 0 count | RDKit |
| Hydrogen Bond Acceptors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.83340000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.138 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
