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Molecule
Butralin
CAS: 33629-47-9 · C14H21N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33629-47-9
- Molecular Formula
- C14H21N3O4
- Molecular Mass
- 295.34 g/mol
Identifiers
CAS Registry Number
33629-47-9
SMILES
CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
InChI Key
SPNQRCTZKIBOAX-UHFFFAOYSA-N
InChI
InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
Names and Synonyms
- Butralin Synonym
- Benzenamine, 4-(1,1-dimethylethyl)-N-(1-methylpropyl)-2,6-dinitro- Synonym
- Aniline, N-sec-butyl-4-tert-butyl-2,6-dinitro- Synonym
- 4-(1,1-Dimethylethyl)-N-(1-methylpropyl)-2,6-dinitrobenzenamine Synonym
- N-sec-Butyl-4-tert-butyl-2,6-dinitroaniline Synonym
- 70-314B Synonym
- Amchem 70-25 Synonym
- 4-tert-Butyl-N-sec-butyl-2,6-dinitroaniline Synonym
- A 820 Synonym
- 72-A34 Synonym
- 4-tert-Butyl-N-mono-sec-butyl-2,6-dinitroaniline Synonym
- Dibutalin Synonym
- Amex 820 Synonym
- Amex Synonym
- Butalin Synonym
- Butralin Synonym
- A 820 (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.339 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1NC(C)CC)N(=O)=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPNQRCTZKIBOAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | Butralin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.31 Ų | RDKit |
| 88.63 Ų | chempirical lib | |
| LogP | 4.010900000000003 | RDKit |
| 4.0109 | RDKit | |
| Molar Refractivity | 81.82650000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 295.153206152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 295.34 g/mol. Edit any field — others recompute live.
