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1-Butoxy-4-Nitrobenzene
CAS: 7244-78-2 | C10H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7244-78-2
Molecular Formula:
C10H13NO3
Molecular Mass:
195.22 g/mol
Names and Synonyms:
1-Butoxy-4-Nitrobenzene
Benzene, 1-butoxy-4-nitro-
Ether, butyl p-nitrophenyl
1-Butoxy-4-nitrobenzene
Butyl p-nitrophenyl ether
Ba 2692
p-Nitrophenyl butyl ether
p-Nitrobutoxybenzene
Butyl 4-nitrophenyl ether
4-Butoxynitrobenzene
p-(Butoxy)nitrobenzene
NSC 86583
Identifiers:
SMILES:
CCCCOc1ccc([N+](=O)[O-])cc1
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
Key Properties
Boiling Point
150-154 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
32 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.21799999999996 g/mol | RDKit | |
| 195.089543276 g/mol | RDKit | |
| Boiling Point | 150-154 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.7737000000000007 | RDKit |
| Molar Refractivity | 53.49940000000004 | RDKit |
