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Molecule
1-Butoxy-4-Nitrobenzene
CAS: 7244-78-2 · C10H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7244-78-2
- Molecular Formula
- C10H13NO3
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
7244-78-2
SMILES
CCCCOc1ccc([N+](=O)[O-])cc1
InChI Key
XCCDVVZINDJESR-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
Names and Synonyms
- 1-Butoxy-4-Nitrobenzene Synonym
- Benzene, 1-butoxy-4-nitro- Synonym
- Ether, butyl p-nitrophenyl Synonym
- 1-Butoxy-4-nitrobenzene Synonym
- Butyl p-nitrophenyl ether Synonym
- Ba 2692 Synonym
- p-Nitrophenyl butyl ether Synonym
- p-Nitrobutoxybenzene Synonym
- Butyl 4-nitrophenyl ether Synonym
- 4-Butoxynitrobenzene Synonym
- p-(Butoxy)nitrobenzene Synonym
- NSC 86583 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.21799999999996 g/mol | RDKit | |
| 195.218 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCCDVVZINDJESR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Butoxy-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.7737000000000007 | RDKit |
| 2.7737 | RDKit | |
| Molar Refractivity | 53.49940000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 195.089543276 g/mol | RDKit |
| Boiling Point | 150-154 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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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MW = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO3.
