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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 Mass:
137.14 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
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
53-54 °C
CAS Common Chemistry
Density
1.29 g/cm³
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 | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.29 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Nitrotoluene | CAS Common Chemistry |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPTVNYMJQHSSEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 4-Nitrotoluene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.90322 | RDKit |
| Molar Refractivity | 37.83340000000002 | RDKit |
