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Binapacryl
CAS: 485-31-4 | C15H18N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
485-31-4
Molecular Formula:
C15H18N2O6
Molecular Mass:
322.32 g/mol
Names and Synonyms:
Binapacryl
2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester
Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester
HOE 2784
NIA 9044
Acricid
Binapacryl
2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate
2-(1-Methylpropyl)-4,6-dinitrophenyl β,β-dimethacrylate
Morocide
Niagara 9044
2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate
Endosan
Dinapacryl
Identifiers:
SMILES:
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
InChI:
InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
Key Properties
Melting Point
66-67 °C
CAS Common Chemistry
Density
1.23 g/cm³
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 | 322.32 g/mol | CAS Common Chemistry |
| 322.31700000000006 g/mol | RDKit | |
| 322.116486296 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2307 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Binapacryl | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C(=CC(=CC1C(C)CC)N(=O)=O)N(=O)=O)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRDUSMYWDRPZRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | Binapacryl | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.58000000000001 Ų | RDKit |
| LogP | 3.888100000000003 | RDKit |
| Molar Refractivity | 83.52280000000005 | RDKit |
