CAS No.40487-42-1,Pendimethalin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	40487-42-1
Name:	Pendimethalin
Article Data:	23

Formula:	C₁₃H₁₉N₃O₄
Molecular Weight:	281.312
Synonyms:	3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline;3,4-Xylidine, 2,6-dinitro-N-(1-ethylpropyl)-;Benzenamine, 3,4-dimethyl-2,6-dinitro-N-(1-ethylpropyl)-;N-(1-Aethylpropyl)-2,6-dinitro-3,4-xylidin;Phenoxalin;
EINECS:	254-938-2
Density:	1.215 g/cm³
Melting Point:	56-57 °C
Boiling Point:	421 °C at 760 mmHg
Flash Point:	208.4 °C
Solubility:	<0.5 mg/L in water
Appearance:	orange-yellow crystals
Hazard Symbols:	Xi, N, T, F
Risk Codes:	43-50/53-39/23/24/25-23/24/25-11
Safety:	2-24-29-37-60-61-45-16-7
Transport Information:	UN3077 9/PG 3
PSA:	103.67000
LogP:	4.83970

Synthetic route

: N-(1-ethylpropyl)-2,6-dinitro-N-(3,4-dimethylphenyl)acetamide

: 40487-42-1
prowl

Conditions

Conditions	Yield
With sulfuric acid In water; 1,2-dichloro-ethane at 85℃; for 4h;	99.1%

: 160754-06-3
3,4-dimethyl-2,6-dinitroanisole

: 616-24-0
3-aminopentane

: 40487-42-1
prowl

Conditions

Conditions	Yield
With calcium chloride at 50℃;	93%

: 1,2,6-trinitro-o-xylene

: 616-24-0
3-aminopentane

A: 3,4-dimethyl-2,6-dinitro-N-(ethylpropyl) aniline

B: 40487-42-1
prowl

Conditions

Conditions	Yield
In methanol	A 91% B n/a

...Expand

: 56038-89-2
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

: 108-90-7
chlorobenzene

: 40487-42-1
prowl

Conditions

Conditions	Yield
With sulfuric acid; nitric acid In water; 1,2-dichloro-ethane

: 95-64-7
4-amino-o-xylene

A: 73215-09-5
N-(1-ethylpropyl)-N,2,6-trinitro-3,4-xylidine

B: 40487-42-1
prowl

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2.1: nitric acid / 30 °C 2.2: 30 - 60 °C View Scheme

: 95-64-7
4-amino-o-xylene

A: 40487-42-1
prowl

B: 1417827-06-5
C13H17N3O4

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2.1: nitric acid / 30 °C 2.2: 30 - 60 °C 3.1: 0.17 h / 180 °C View Scheme
Multi-step reaction with 3 steps 1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C 3: 0.17 h / 180 °C View Scheme

: 95-64-7
4-amino-o-xylene

: 40487-42-1
prowl

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C View Scheme
Multi-step reaction with 3 steps 1.1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2.1: nitric acid / 30 °C 2.2: 30 - 60 °C 3.1: iron(III) chloride; hydrogenchloride / 3 h / 75 °C View Scheme
Multi-step reaction with 3 steps 1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C 3: iron(III) chloride; hydrogenchloride / 3 h / 75 °C View Scheme

: 96-22-0
pentan-3-one

A: 73215-09-5
N-(1-ethylpropyl)-N,2,6-trinitro-3,4-xylidine

B: 40487-42-1
prowl

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2.1: nitric acid / 30 °C 2.2: 30 - 60 °C View Scheme

: 96-22-0
pentan-3-one

A: 40487-42-1
prowl

B: 1417827-06-5
C13H17N3O4

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2.1: nitric acid / 30 °C 2.2: 30 - 60 °C 3.1: 0.17 h / 180 °C View Scheme
Multi-step reaction with 3 steps 1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C 3: 0.17 h / 180 °C View Scheme

: 96-22-0
pentan-3-one

: 40487-42-1
prowl

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C View Scheme
Multi-step reaction with 3 steps 1.1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2.1: nitric acid / 30 °C 2.2: 30 - 60 °C 3.1: iron(III) chloride; hydrogenchloride / 3 h / 75 °C View Scheme
Multi-step reaction with 3 steps 1: platinum on carbon; naphthalene-2-sulfonate; hydrogen / 1 h / 60 - 70 °C / 3750.38 - 7500.75 Torr / Autoclave; Inert atmosphere 2: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C 3: iron(III) chloride; hydrogenchloride / 3 h / 75 °C View Scheme

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Specification

The IUPAC name of 3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)-benzenamine is 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline. With the CAS registry number 40487-42-1, it is also named as 3,4-Xylidine, 2,6-dinitro-N-(1-ethylpropyl)-. The product's categories are Herbicide; Dinitroaniline Pesticides & Metabolites; N-PAlphabetic; P; PA - PEN. It is orange-yellow crystals which is toxic. When heated to decomposition it emits toxic fumes of NO_x. So the storage environment should be well- ventilated, low-temperature and dry. Keep this chemical separate from raw materials of food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.56; (4)ACD/LogD (pH 7.4): 5.56; (5)ACD/BCF (pH 5.5): 9973.73; (6)ACD/BCF (pH 7.4): 9973.73; (7)ACD/KOC (pH 5.5): 25349.63; (8)ACD/KOC (pH 7.4): 25349.63; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.58; (13)Molar Refractivity: 77.09 cm³; (14)Molar Volume: 231.5 cm³; (15)Surface Tension: 47.8 dyne/cm; (16)Enthalpy of Vaporization: 67.5 kJ/mol; (17)Vapour Pressure: 2.69E-07 mmHg at 25°C; (18)Rotatable Bond Count: 4; (19)Exact Mass: 281.137556; (20)MonoIsotopic Mass: 281.137556; (21)Topological Polar Surface Area: 104; (22)Heavy Atom Count: 20; (23)Complexity: 349.

Preparation of 3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)-benzenamine: It can be obtained by alkylation and nitration of 3,4-aminodimethylbenzene.

Uses of 3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)-benzenamine: It is a herbicides used in premergence and postemergence application to control annual grasses and certain broadleaf weeds. So it protects crops like wheat, corn, soybeans potatoes, cabbage, peas, carrots and asparagus. It also can be used to produce N²-(1-ethyl-propyl)-4,5-dimethyl-3-nitro-benzene-1,2-diamine and 3-(1-ethyl-propylamino)-6-methyl-2-nitro-4-nitroso-benzaldehyde. This reaction needs reagent sodium-sulphide nonahydrate, sodium bicarbonate and solvent H₂O, methanol at ambient temperature. The reaction time is 16 hours. The yield is 56%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. It is not only toxic by inhalation, in contact with skin and if swallowed, but also very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. What's more, it has danger of very serious irreversible effects. So people should avoid contact with skin and not empty into drains. If you want to contact this product, you must wear suitable gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) This material and its container must be disposed of as hazardous waste. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1c(c(cc([N+]([O-])=O)c1NC(CC)CC)C)C
2. InChI:InChI=1/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
3. InChIKey:CHIFOSRWCNZCFN-UHFFFAOYAS

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	> 5gm/kg (5000mg/kg)		Pesticide Manual. Vol. 9, Pg. 656, 1991.
mouse	LD50	intraperitoneal	220mg/kg (220mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Indian Journal of Experimental Biology. Vol. 25, Pg. 463, 1987.
mouse	LD50	oral	1340mg/kg (1340mg/kg)		Pesticide Manual. Vol. 9, Pg. 656, 1991.
rabbit	LD50	skin	2260mg/kg (2260mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C254, 1991.
rat	LD50	intraperitoneal	500mg/kg (500mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Indian Journal of Experimental Biology. Vol. 25, Pg. 463, 1987.
rat	LD50	oral	1050mg/kg (1050mg/kg)		"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A314, Pg. 1984,