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Molecule
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
Identifiers
CAS Registry Number
485-31-4
SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
InChI Key
ZRDUSMYWDRPZRM-UHFFFAOYSA-N
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
Names and Synonyms
- Binapacryl Synonym
- 2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester Synonym
- Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester Synonym
- HOE 2784 Synonym
- NIA 9044 Synonym
- Acricid Synonym
- Binapacryl Synonym
- 2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate Synonym
- 2-(1-Methylpropyl)-4,6-dinitrophenyl β,β-dimethacrylate Synonym
- Morocide Synonym
- Niagara 9044 Synonym
- 2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate Synonym
- Endosan Synonym
- Dinapacryl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.32 g/mol | CAS Common Chemistry |
| 322.31700000000006 g/mol | RDKit | |
| 322.317 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2307 g/cm3 @ 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 |
| 112.58 Ų | RDKit | |
| 102.9 Ų | chempirical lib | |
| LogP | 3.888100000000003 | RDKit |
| 3.8881 | RDKit | |
| Molar Refractivity | 83.52280000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 322.116486296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 322.32 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
