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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

CALCULATED PROPERTIES

• Acid pKa: 10.944537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8212614
• LogD (pH = 7.4): 4.821145
• Log P: 4.821263
• Molar Refractivity: 79.199 cm^3
• Polarizability: 27.9961 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.275 ppm in water; DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 41-49°C; 47-58 °C
• Boiling Point: 330°C
• Flash Point: 11 °C; 51.8 °F
• Density: 1.17 g/cm3

Safety Information

• Storage Condition: Refrigerator
• RTECS: BX5470000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 1230; 3077
• German water hazard class: 1; 2
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 43-50/53
• Safety Statements: 24-29-37-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H317-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H19N3O4

DETAILS

Sigma Aldrich - 36191

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45892

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - P221900

Herbicide used to control the spread of weedgrass.

REFERENCES

• 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)