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Molecule
1-Isopropyl-4-Nitrobenzene
CAS: 1817-47-6 · C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1817-47-6
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
1817-47-6
SMILES
CC(C)c1ccc([N+](=O)[O-])cc1
InChI Key
JXMYUMNAEKRMIP-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
Names and Synonyms
- 1-Isopropyl-4-Nitrobenzene Synonym
- Benzene, 1-(1-methylethyl)-4-nitro- Synonym
- Cumene, p-nitro- Synonym
- 1-(1-Methylethyl)-4-nitrobenzene Synonym
- p-Isopropylnitrobenzene Synonym
- 4-Nitrocumene Synonym
- p-Nitrocumene Synonym
- 1-Isopropyl-4-nitrobenzene Synonym
- 4-Nitroisopropylbenzene Synonym
- 2-(p-Nitrophenyl)propane Synonym
- 4-Isopropylnitrobenzene Synonym
- 4-Isopropyl-1-nitrobenzene Synonym
- p-Nitroisopropylbenzene Synonym
- NSC 14494 Synonym
- 4-Nitro-1-isopropylbenzene Synonym
- 1-Nitro-4-(propan-2-yl)benzene Synonym
- 1-Nitro-4-propan-2-ylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0852 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXMYUMNAEKRMIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isopropyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.7182000000000013 | RDKit |
| 2.7182 | RDKit | |
| Molar Refractivity | 47.18540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
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 |
|---|
200 ppm
180
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40
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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MW = 165.19 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
