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Molecule
2-Nitrotoluene
CAS: 88-72-2 · C7H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-72-2
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
88-72-2
SMILES
Cc1ccccc1[N+](=O)[O-]
InChI Key
PLAZTCDQAHEYBI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
Names and Synonyms
- 2-Nitrotoluene Systematic Name
- Benzene, 1-methyl-2-nitro- Synonym
- Toluene, o-nitro- Synonym
- 1-Methyl-2-nitrobenzene Synonym
- o-Methylnitrobenzene Synonym
- o-Nitrotoluene Synonym
- 2-Nitrotoluene Synonym
- 2-Methyl-1-nitrobenzene Synonym
- 2-Methylnitrobenzene Synonym
- o-Mononitrotoluene Synonym
- NSC 9577 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 | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1622 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Nitrotoluene | CAS Common Chemistry |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLAZTCDQAHEYBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | 2-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 | 1.9032200000000001 | RDKit |
| 1.9032 | RDKit | |
| Molar Refractivity | 37.83340000000001 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
