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40487-42-1 molecular structure
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3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline

ChemBase ID: 128847
Molecular Formular: C13H19N3O4
Molecular Mass: 281.30766
Monoisotopic Mass: 281.1375561
SMILES and InChIs

SMILES:
CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-]
Canonical SMILES:
CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC
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
InChIKey:
CHIFOSRWCNZCFN-UHFFFAOYSA-N

Cite this record

CBID:128847 http://www.chembase.cn/molecule-128847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline
IUPAC Traditional name
way up
Synonyms
Pendimethalin
Pendimethalin solution
Pendimethalin
N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitro-benzenamine
3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline
Accotab
Acumen
Herbadox
Most Micro
N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidine
Pendimax
Stomp
Phenoxalin
Prowl
二甲戊乐灵
二甲戊乐灵 溶液
CAS Number
40487-42-1
EC Number
254-938-2
200-659-6
MDL Number
MFCD00055332
Beilstein Number
2157711
PubChem SID
162223151
PubChem CID
38479
KEGG ID
C11019
Unique Ingredient Identifier
VL6L14C06U
Wikipedia Title
Pendimethalin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.944537  H Acceptors
H Donor LogD (pH = 5.5) 4.8212614 
LogD (pH = 7.4) 4.821145  Log P 4.821263 
Molar Refractivity 79.199 cm3 Polarizability 27.9961 Å3
Polar Surface Area 103.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.275 ppm in water expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
41-49°C expand Show data source
47-58 °C expand Show data source
Boiling Point
330°C expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
Density
1.17 g/cm3 expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
BX5470000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1230 expand Show data source
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
43-50/53 expand Show data source
Safety Statements
24-29-37-60-61 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H317-H410 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P273-P280-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in methanol expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H19N3O4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 36191 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45892 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - P221900 external link
Herbicide used to control the spread of weedgrass.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Haith, D., et al.: Environ. Sci. Technol., 44, 6496 (2010)
  • • Jabran, K., et al.: Int. J. Agric. Biol., 12, 335 (2010)
  • • Rahaman, S., et al.: Environ. Ecol., 28, 1 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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