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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
Names and Synonyms:
Butralin
Benzenamine, 4-(1,1-dimethylethyl)-N-(1-methylpropyl)-2,6-dinitro-
Aniline, N-sec-butyl-4-tert-butyl-2,6-dinitro-
4-(1,1-Dimethylethyl)-N-(1-methylpropyl)-2,6-dinitrobenzenamine
N-sec-Butyl-4-tert-butyl-2,6-dinitroaniline
70-314B
Amchem 70-25
4-tert-Butyl-N-sec-butyl-2,6-dinitroaniline
A 820
72-A34
4-tert-Butyl-N-mono-sec-butyl-2,6-dinitroaniline
Dibutalin
Amex 820
Amex
Butalin
Butralin
A 820 (herbicide)
Identifiers:
SMILES:
CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
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
Key Properties
Boiling Point
135 °C
CAS Common Chemistry
Melting Point
60 °C
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 | 295.34 g/mol | CAS Common Chemistry |
| 295.339 g/mol | RDKit | |
| 295.153206152 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 |
| LogP | 4.010900000000003 | RDKit |
| Molar Refractivity | 81.82650000000004 | RDKit |
