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Molecule
1-Ethyl-4-Nitrobenzene
CAS: 100-12-9 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-12-9
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
100-12-9
SMILES
CCc1ccc([N+](=O)[O-])cc1
InChI Key
RESTWAHJFMZUIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethyl-4-Nitrobenzene Systematic Name
- Benzene, 1-ethyl-4-nitro- Synonym
- 1-Ethyl-4-nitrobenzene Synonym
- p-Nitroethylbenzene Synonym
- p-Ethylnitrobenzene Synonym
- p-Nitrophenylethane Synonym
- 4-Ethylnitrobenzene Synonym
- 4-Ethyl-1-nitrobenzene Synonym
- NSC 858 Synonym
- 4-Nitro-1-ethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1226 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 245.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RESTWAHJFMZUIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.3 °C | CAS Common Chemistry |
| Name | 1-Ethyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.1571999999999996 | RDKit |
| 2.1572 | RDKit | |
| Molar Refractivity | 42.474400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 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 |
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200 ppm
180
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20
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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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Quick conversion
MW = 151.17 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
