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Myclobutanil (.alpha.-Butyl-.alpha.-(4-chlorophenyl)-1H- 1,2,4-triazole-1-propanenitrile)(CAS No. 88671-89-0)

Myclobutanil (.alpha.-Butyl-.alpha.-(4-chlorophenyl)-1H- 1,2,4-triazole-1-propanenitrile) C15H17ClN4 (cas 88671-89-0) Molecular Structure

88671-89-0 Structure

Identification and Related Records

【Name】
Myclobutanil (.alpha.-Butyl-.alpha.-(4-chlorophenyl)-1H- 1,2,4-triazole-1-propanenitrile)
【CAS Registry number】
88671-89-0
【Synonyms】
Systhane
α-BUTYL-α(4-CHLOROPHENYL)-1H-1,2,4-THIAZOLE-1-PROPANENITRILE
Nu-Flow M
Nova (pesticide)
Rally
Systhane 6 Flo
RH 3866
1H-1,2,4-Triazole-1-propanenitrile,R-butyl- R-(4-chlorophenyl)-
NOVA W
RH-53,866
NOVA
【EINECS(EC#)】
410-400-0
【Molecular Formula】
C15H17ClN4 (Products with the same molecular formula)
【Molecular Weight】
288.77528
【Inchi】
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
【InChIKey】
HZJKXKUJVSEEFU-UHFFFAOYSA-N
【Canonical SMILES】
CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
【MOL File】
88671-89-0.mol

Chemical and Physical Properties

【Appearance】
Pale yellow solid
【Density】
1.16 g/cm3
【Melting Point】
63-68℃
【Boiling Point】
202-208℃
【Refractive Index】
1.588
【Flash Point】
235.2 °C
【Water】
142 mg/L (25℃)
【Solubilities】
142 mg/L (25 oC) in water,Soluble in common organic solvents, e.g. ketones, esters, alcohols and aromatic hydrocarbons, all 50-100 g/l. Insoluble in aliatic hydrocarbons.
【Color/Form】
Pale yellow solid.
Light yellow crystals
【Stability】
Stable under normal storage conditions. Aqueous solutions decompose on exposure to light.
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:288.77528 [g/mol]
Molecular Formula:C15H17ClN4
XLogP3:2.9
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:6
Exact Mass:288.114174
MonoIsotopic Mass:288.114174
Topological Polar Surface Area:54.5
Heavy Atom Count:20
Formal Charge:0
Complexity:345
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:47

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R36;R51/53;R63
【Safety Statements 】
S36/37;S46;S61
【Safety】

Moterately toxic by ingestion, inhalation, and skin contact. Experimental reproductive effects. When heated to decomposition emits toxic fumes of NOx, SOx, Cl?.
The Hazard Codes of Myclobutanil (CAS NO.88671-89-0): ?Xn;? N
The Risk Statements information of Myclobutanil (CAS NO.88671-89-0):
22:? Harmful if swallowed?
36:? Irritating to the eyes?
63:? Possible risk of harm to the unborn child?
51/53:? Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment?
The Safety Statements information of Myclobutanil (CAS NO.88671-89-0):
46:? If swallowed, seek medical advice immediately and show this container or label?
61:? Avoid release to the environment. Refer to special instructions safety data sheet?
36/37:? Wear suitable protective clothing and gloves?
RIDADR: UN 3077
RTECS: XZ5257000

【Transport】
UN 3077
【Formulations/Preparations】
ANDERSONS GOLF PRODUCTS GOLDEN EAGLE FUNGICIDE Active Ingredient 1.00% myclobutanil; FERTILIZER PLUS FUNGICIDE XI Active Ingredient 1.00% myclobutanil
CHEMSICO CONCENTRATE Active Ingredients 1.250% Permethrin, mixed cis,trans and 0.78% Myclobutanil; CHEMSICO RTU MP Active Ingredients 0.020% Permethrin, mixed cis,trans and 0.012% Myclobutanil; CHEMSICO AEROSOL MP Active Ingredients 0.020% Permethrin, mixed cis,trans and 0.0120% Myclobutanil; CHEMSICO FUNGICIDE M Active Ingredient 1.550% Myclobutanil; CHEMSICO AEROSOL M Active Ingredient 0.012% Myclobutanil; CHEMSICO RTU M Active Ingredient 0.012% Myclobutanil; CHEMSICO FUNGICIDE CONCENTRATE M6 Active Ingredient 6.00% Myclobutanil; CHEMSICO FUNGICIDE CONCENTRATE 3000 Active Ingredient 2.000% Myclobutanil
MYCLOBUTANIL 40 WP AG Active Ingredient 40.0% Myclobutanil; MYCLOBUTANIL TGAI Active Ingredient 98.0% Myclobutanil; MYCOBUTANIL 40W T&O Active Ingredient 40.0% Myclobutanil; MYCLOBUTANL 20EW AG Active Ingredient 19.7% Myclobutanil; MYCLOBUTANIL 20EW T&O Active Ingredient 19.7% Myclobutanil
RH-3866 TECHNICAL Active Ingredient 95.5% Myclobutanil; RALLY 60 DF FUNGICIDE Active Ingredient 60.0% Myclobutanil; SYSTHANE 40 WP AGRICULTURAL FUNGICIDE Active Ingredient 40.0% Myclobutanil; RALLY 40W AGRICULTURAL FUNGICIDE IN-WATER-SOLUBLE POUCHES Active Ingredient 40.0% Myclobutanil; NOVA 40W AGRICULTURAL FUNGICIDE IN WATER SOLUBLE POUCHES Active Ingredient 40.0% Myclobutanil; NU-FLOW M SEED TREATMENT FUNGICIDE Active Ingredient 25% Myclobutanil; EAGLE WSP FUNGICIDE Active Ingredient 40.0% Myclobutanil; RH-0611 Active Ingredients 60.0% Mancozeb and 2.25% Myclobutanil; SYSTHANE WSP ORNAMENTAL FUNGICIDE Active Ingredient 40.0% Myclobutanil; RH-144228 FUNGICIDE Active Ingredients 96.75% Sulfur and 0.50% Myclobutanil; EAGLE 0.39G SPECIALTY FUNGICIDE Active Ingredient 0.39% Myclobutanil; EAGLE 0.62G Active Ingredient 0.620% Myclobutanil; EAGLE 20EW Active Ingredient 19.7% Myclobutanil; NU-FLOW M-40 Active Ingredient 40.0% Myclobutanil; LAREDO EW Active Ingredient 19.7% Myclobutanil
Emulsifiable concentrate and wettable powder.
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place. /Technical concentrates/
WARNING: Causes substantial but temporary eye injury. Do not get in eyes or on clothing. Wear protective eyewear (goggles, face shield, or safety glasses). Remove contaminated clothing and wash clothing before reuse. Harmful if swallowed. Wash thoroughly with soap and water after handling. /Chemsico Fungicide Concentrate M6/
Avoid contact with skin, eyes or clothing. Wear protective eyewear (goggles, face shield, or safety glasses). Remove contaminated clothing and wash clothing before reuse. Prolonged or frequently repeated skin contact may cause allergic reactions In some individuals. /RH-3866 Technical/
First Aid. If In Eyes: Hold eye open and rinse slowly and gently with water for 15 - 20 minutes. Remove contact lenses, If present, after the first 5 minutes, then continue rinsing eye. Call a Poison Control Center or doctor for treatment advice. If Swallowed: Call a Poison Control Center or doctor immediately for treatment advice. Have person sip a glass of water if able to swallow. Do not induce vomiting unless told to by a Poison Control Center or doctor. Do not give anything by mouth to an unconscious person. Have the product container or label with you when calling the Poison Control Center or doctor, or going for treatment. /Chemsico Fungicide Concentrate M6/
First Aid. If in eyes: Hold eye open and rinse slowly and gently with water for 15-20 minutes. Remove contact lenses, if present, after the first 5 minutes, then continue rinsing eye. Call a poison control center or doctor for treatment advice. If on skin or clothing: Take off contaminated clothing. Rinse skin immediately with plenty of water for 15-20 minutes. Call a poison control center or doctor for treatment advice. If swallowed: Call a poison control center or doctor immediately for treatment advice. Have a person sip a glass of water if able to swallow. Do not induce vomiting unless told to do so by a poison control center or doctor. Do not give anything by mouth to an unconscious person. If inhaled: Move person to fresh air. If person is not breathing, call 911 or an ambulance, then give artificial respiration ... Call a poison control center or doctor for further treatment advice. /RH-3866 Technical/
【Specification】

??Myclobutanil ,?its cas register number is 88671-89-0. It also can be called 2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-
ylmethyl)hexanenitrile ; Nova (pesticide) ; Nu-Flow M ; Rally ; Systhane ; alpha-Butyl-alpha-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile?.

【Octanol/Water Partition Coefficient】
log Kow = 2.94
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Do not discharge effluent containing this product into lakes, streams, ponds, estuaries, occans or other waters unless in accordance with the requirements of a National Pollutant Discharge Elimination System (NPDES) permit and the permitting authority has been notified in writing prior to dischape. Do not discharge effluent containing this product to sewer systems without previously notifying the local sewage treatment plant authority. For guidance contact your State Water Board or Regional Office of the EPA. /RH-3866 Technical/
Do not apply directly to water. Do not contaminate water when disposing of equipment washwaters. /Chemsico Fungicide Concentrate M6/
Do not contaminate water, food, or feed by ... disposal. ... Pesticide Disposal: Securely wrap original container in several layers of newspaper and discard in trash. Container DIsposal: Do not reuse container. Rinse thoroughly before discarding in trash. /Chemsico Fungicide Concentrate M6/

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

... Produced by the alkylation of 4-chlorophenylacetonitrile with butyl chloride, followed by treatment with dibromomethane and sodium hydroxide in dimethyl sulfoxide. The resulting intermediate is then reacted with the potassium salt of 1,2,4-triazole in dimethyl formamide.
alpha,4-Dichloroacetophenone + n-butyl chloride + 1,2,4-triazole + hydrogen cyanide (amine formation/Grignard reagent formation/Grignard reaction/alcohol bromination/cyanidation).
【Usage】

Systemic fungicide used for the control of ascomycetes, fungi imperfecti, and basidiomycetes on a wide variety of crops.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
Rapidly absorbed and excreted. Completely eliminated by 96 hrs. Extensively metabolized prior to excretion. Metabolic patterns similar for both sexes. Disposition & metabolism after pulse administration is linear over dose range. ... Elimination of label from plasma biphasic and evenly distribution between urine and feces. No tissue accumulation after 96 hours. At least 7 major metabolites recovered and identified. Highest amounts of radioactivity found in liver, kidneys, large and small intestines. No tissue accumulation.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 950(SRC), determined from a log Kow of 2.94(2) and a regression-derived equation(3), indicates that myclobutanil is expected to have low mobility in soil(SRC). An Rf of 0.13 was determined for (14)C-myclobutanil on Versailles silt loam (1.94% organic matter, 20.5% clay, pH 6.4); based upon this Rf, myclobutanil was classified as slightly mobile(4). Volatilization of myclobutanil from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 4.3X10-9 atm-cu m/mole(SRC), derived from its vapor pressure, 1.6X10-6 mm Hg(5), and water solubility, 1.4X10+2 mg/L(6). Myclobutanil is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.6X10-6 mm Hg(5). The biodegradation half-life of myclobutanil in silt loam soil is about 66 days(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 950(SRC), determined from a log Kow of 2.94(2) and a regression-derived equation(3), indicates that myclobutanil is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 4.3X10-9 atm-cu m/mole(SRC), derived from its vapor pressure, 1.6X10-6 mm Hg(4), and water solubility, 1.42X10+2 mg/L(5). According to a classification scheme(6), an estimated BCF of 37(SRC), from an estimated log Kow(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Aqueous solutions of myclobutanil are decomposed by light with half-lives ranging from 25-222 days(5), therefore, myclobutanil may be susceptible to direct photolysis in the atmosphere(SRC).The biodegradation half-life of myclobutanil in silt loam soil is about 66 days(5).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), myclobutanil, which has a vapor pressure of 1.6X10-6 mm Hg at 25 deg C(2), is expected to exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase myclobutanil is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 2.3 days(SRC), calculated from its rate constant of 7.0X10-12 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Particulate-phase myclobutanil may be removed from the air by wet or dry deposition(SRC). Aqueous solutions of myclobutanil are decomposed by light with half-lives ranging from 25-222 days(4), therefore, myclobutanil may be susceptible to direct photolysis in the atmosphere(SRC).

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