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Pendimethalin
CAS: 40487-42-1 | C13H19N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40487-42-1
Molecular Formula:
C13H19N3O4
Molecular Mass:
281.31 g/mol
Names and Synonyms:
Pendimethalin
Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitro-
N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine
Prowl
AC 92553
Stomp
Penoxalin
N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidine
Penoxaline
Pendimethalin
3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline
Phenoxalin
Stomp 330E
Stomp 330D
Stomp 330
N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline
Accotab
Pendimethaline
SWGC
Southern Weed Grass Control
Herbadox
Pendulum
3,4-Dimethyl-2,6-dinitro-N-(1′-ethylpropyl)aniline
Prowl 3.3
Acumen
Pendimax
Most Micro
Ornamental Weedgrass Control
OWC
Panida
Panida 330EC
Prowl 400
Stomp 330EC
Activus EC
Gogosan
3,4-Dimethyl-2,6-dinitro-N-(3-pentanyl)aniline
3,4-Dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline
Prowl H2O
Stomp Aqua
Identifiers:
SMILES:
CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
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
Key Properties
Boiling Point
330 °C
CAS Common Chemistry
Melting Point
56-57 °C
CAS Common Chemistry
Density
1.19 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 | 281.31 g/mol | CAS Common Chemistry |
| 281.312 g/mol | RDKit | |
| 281.137556088 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 @ Temp: 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 |
| LogP | 3.720340000000003 | RDKit |
| Molar Refractivity | 77.21750000000003 | RDKit |
