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Molecule
2-Methylpropyl 4-Chloro-3,5-Dinitrobenzoate
CAS: 58263-53-9 · C11H11ClN2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58263-53-9
- Molecular Formula
- C11H11ClN2O6
- Molecular Mass
- 302.67 g/mol
Identifiers
CAS Registry Number
58263-53-9
SMILES
CC(C)COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI Key
MHWMKXCBVGGVSX-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Methylpropyl 4-Chloro-3,5-Dinitrobenzoate Systematic Name
- Benzoic acid, 4-chloro-3,5-dinitro-, 2-methylpropyl ester Synonym
- 2-Methylpropyl 4-chloro-3,5-dinitrobenzoate Synonym
- 4-Chloro-3,5-dinitrobenzoic acid isobutyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.67 g/mol | CAS Common Chemistry |
| 302.667 g/mol | chempirical lib | |
| 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 |
| 112.58 Ų | RDKit | |
| 102.9 Ų | chempirical lib | |
| LogP | 2.9692000000000016 | RDKit |
| 2.9692 | RDKit | |
| Molar Refractivity | 69.88130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 302.030563752 g/mol | RDKit |
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 |
|---|
200 ppm
180
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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.
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MW = 302.67 g/mol. Edit any field — others recompute live.
