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Molecule
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
Identifiers
CAS Registry Number
99-99-0
SMILES
Cc1ccc([N+](=O)[O-])cc1
InChI Key
ZPTVNYMJQHSSEA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
Names and Synonyms
- 4-Nitrotoluene Synonym
- 4-Methyl-1-nitrobenzene Synonym
- para-Nitrotoluene Synonym
- NSC 9579 Synonym
- Benzene, 1-methyl-4-nitro- Synonym
- Toluene, p-nitro- Synonym
- 1-Methyl-4-nitrobenzene Synonym
- p-Methylnitrobenzene Synonym
- p-Nitrotoluene Synonym
- 4-Nitrotoluol Synonym
- PNT Synonym
- 4-Nitrotoluene Synonym
- 4-Methylnitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 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 |
| 1.9032 | RDKit | |
| Molar Refractivity | 37.83340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 137.14 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
