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Molecule
Pendimethalin
CAS: 40487-42-1 · C13H19N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40487-42-1
- Molecular Formula
- C13H19N3O4
- Molecular Mass
- 281.31 g/mol
Identifiers
CAS Registry Number
40487-42-1
SMILES
CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
InChI Key
CHIFOSRWCNZCFN-UHFFFAOYSA-N
InChI
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
Names and Synonyms
- Pendimethalin Common Name
- Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitro- Synonym
- N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine Synonym
- Prowl Synonym
- AC 92553 Synonym
- Stomp Synonym
- Penoxalin Synonym
- N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidine Synonym
- Penoxaline Synonym
- Pendimethalin Synonym
- 3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline Synonym
- Phenoxalin Synonym
- Stomp 330E Synonym
- Stomp 330D Synonym
- Stomp 330 Synonym
- N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline Synonym
- Accotab Synonym
- Pendimethaline Synonym
- SWGC Synonym
- Southern Weed Grass Control Synonym
- Herbadox Synonym
- Pendulum Synonym
- 3,4-Dimethyl-2,6-dinitro-N-(1′-ethylpropyl)aniline Synonym
- Prowl 3.3 Synonym
- Acumen Synonym
- Pendimax Synonym
- Most Micro Synonym
- Ornamental Weedgrass Control Synonym
- OWC Synonym
- Panida Synonym
- Panida 330EC Synonym
- Prowl 400 Synonym
- Stomp 330EC Synonym
- Activus EC Synonym
- Gogosan Synonym
- 3,4-Dimethyl-2,6-dinitro-N-(3-pentanyl)aniline Synonym
- 3,4-Dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline Synonym
- Prowl H2O Synonym
- Stomp Aqua Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.31 g/mol | CAS Common Chemistry |
| 281.312 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pendimethalin | CAS Common Chemistry |
| Boiling Point | 330 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(=C(C1NC(CC)CC)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHIFOSRWCNZCFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-57 °C | CAS Common Chemistry |
| Name | Pendimethalin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.31 Ų | RDKit |
| 88.63 Ų | chempirical lib | |
| LogP | 3.720340000000003 | RDKit |
| 3.7203 | RDKit | |
| Molar Refractivity | 77.21750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 281.137556088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 281.31 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
