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Molecule
1-Methyl-4-(1-Methylethyl)-2-Nitrobenzene
CAS: 943-15-7 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 943-15-7
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
943-15-7
SMILES
Cc1ccc(C(C)C)cc1[N+](=O)[O-]
InChI Key
DRKFWQDBPGTSOO-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3
Names and Synonyms
- 1-Methyl-4-(1-Methylethyl)-2-Nitrobenzene Systematic Name
- Benzene, 1-methyl-4-(1-methylethyl)-2-nitro- Synonym
- p-Cymene, 2-nitro- Synonym
- 1-Methyl-4-(1-methylethyl)-2-nitrobenzene Synonym
- 4-Isopropyl-2-nitrotoluene Synonym
- 2-Nitro-p-cymene Synonym
- 2-Methyl-5-isopropylnitrobenzene Synonym
- NSC 9839 Synonym
- 5-Isopropyl-2-methyl-1-nitrobenzene Synonym
- 4-Isopropyl-1-methyl-2-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.067 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRKFWQDBPGTSOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-4-(1-methylethyl)-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.026620000000002 | RDKit |
| 3.0266 | RDKit | |
| Molar Refractivity | 51.922400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
| Boiling Point | 134 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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MW = 179.22 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
