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2-Methylpropyl 4-Chloro-3,5-Dinitrobenzoate
CAS: 58263-53-9 | C11H11ClN2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58263-53-9
Molecular Formula:
C11H11ClN2O6
Molecular Mass:
302.67 g/mol
Names and Synonyms:
2-Methylpropyl 4-Chloro-3,5-Dinitrobenzoate
Benzoic acid, 4-chloro-3,5-dinitro-, 2-methylpropyl ester
2-Methylpropyl 4-chloro-3,5-dinitrobenzoate
4-Chloro-3,5-dinitrobenzoic acid isobutyl ester
Identifiers:
SMILES:
CC(C)COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C11H11ClN2O6/c1-6(2)5-20-11(15)7-3-8(13(16)17)10(12)9(4-7)14(18)19/h3-4,6H,5H2,1-2H3
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 | 302.67 g/mol | CAS Common Chemistry |
| 302.030563752 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)C=1C=C(C(Cl)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClN2O6/c1-6(2)5-20-11(15)7-3-8(13(16)17)10(12)9(4-7)14(18)19/h3-4,6H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MHWMKXCBVGGVSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylpropyl 4-chloro-3,5-dinitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.58000000000001 Ų | RDKit |
| LogP | 2.9692000000000016 | RDKit |
| Molar Refractivity | 69.88130000000001 | RDKit |
