1-(4-クロロフェノキシ)-1-(1H-1,2,4-トリアゾール-1-イル)-3,3-ジメチルブタン-2-オン

1-(p-クロロフェノキシ)-3,3-ジメチル-1-(1H-1,2,4-トリアゾール-1-イル)-2-ブタノン · 1-(4-クロロフェノキシ)-3,3-ジメチル-1-(1H-1,2,4-トリアゾール-1-イル)-2-ブタノン · バイレトン · トリジメホン · ベイレトン · トリアジメホン · 1-(4-クロロフェノキシ)-1-(1H-1,2,4-トリアゾール-1-イル)-3,3-ジメチルブタン-2-オン · １－（４－クロロフェノキシ）－３，３－ジメチル－１－（１Ｈ－１，２，４－トリアゾ－ル－１－イル）－２－ブタノン

https://huagongshe.com/ja/chemical/39385

1-(4-クロロフェノキシ)-1-(1H-1,2,4-トリアゾール-1-イル)-3,3-ジメチルブタン-2-オンの分子構造式

識別子と物理属性

CAS No.	43121-43-3
分子式	C14H16ClN3O2
平均分子量	293.75 g/mol
単同位体質量	293.09310443 g/mol
SMILES	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey	WURBVZBTWMNKQT-UHFFFAOYSA-N
PubChem CID	39385
ChEMBL	CHEMBL520897
ChEBI	CHEBI:84002
EC No.	256-103-8
DTXSID	DTXSID3023897
現地名	1-(4-クロロフェノキシ)-1-(1H-1,2,4-トリアゾール-1-イル)-3,3-ジメチルブタン-2-オン

化学・物理的性質

XLogP	2.8
極性表面積	57
水素結合供与体数	0
水素結合受容体数	4
回転可能結合数	5
重原子数	20
形式電荷	0
複雑度	338
農薬	Pesticide -> EPA IRISFungicidesActive substance -> EU Pesticides database: Not approvedPesticides -> FungicidesFungicides, Transformation productsEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP（分配係数）	log Kow = 2.77
臭い	Characteristic odor
密度	1.22 at 68 °F (NTP, 1992) - Denser than waterwill sink1.22 at 20 °C1.2200
Color/Form	Colorless solid
溶解度	less than 1 mg/mL at 72 °F (NTP, 1992)Moderately sol in most organic solvents except aliphatics.Solubility (20 °C): 0.6-1.2 kg/kg cyclohexanoneIn dichloromethane >200, toluene >200, isopropanol 99, hexane 6.3 (all in g/L, 20 °C)In water, of 71.5 mg/L at 25 °CDMF: 30 mg/mlDMSO: 30 mg/mlDMSO:PBS(pH7.2) (1:1): 0.5 mg/mlEthanol: 10 mg/ml0.026g/100mL
Corrosivity	Non-corrosive
引火点	162 °F /72 °C/11 °C
Endocrine Disruptors	Potential endocrine disrupting compound
Decomposition	When heated to decomposition it emits very toxic fumes of /hydrogen chloride & nitrogen oxides/.
融点	180.1 °F (NTP, 1992)82.3 °C82°C
蒸気圧	1.5e-08 mmHg at 68 °F (NTP, 1992)0.00000002 [mmHg]1.5X10-8 mm Hg at 25 °C2 x l0-5 Pa (20 °C)
沸点	441.9±55.0 °C(Predicted)
屈折率	1.5388 (estimate)
貯蔵条件	APPROX 4°C
外観・状態	Solid
pKa（酸解離定数）	1.41±0.11(Predicted)
色	White to off-white
Merck	13,9666
BRN	619231
ヘンリー定数	1.2×105 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
主な用途	農業環境
InChI	1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChIKey	WURBVZBTWMNKQT-UHFFFAOYSA-N
SMILES	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
NISTの化学物質情報	2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)-(43121-43-3)
EPAの化学物質情報	Triadimefon (43121-43-3)

安全性と法規制

GHS 分類	WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
規制情報	Hazard Traits - Developmental ToxicityReproductive ToxicityCommission Regulation (EC) No 1490/2002Triadimefon is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)2004/129/ECTriadimefon: HSNO Approval: HSR002883 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
その他の安全情報	IMAP assessments - 2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-: Human health tier I assessment
火災危険	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
健康有害性	SYMPTOMS: Symptoms of exposure to this compound may include skin, eye and mucous membrane irritation.
有害性の概要	An eye irritant[HSDB] A skin, eye, and respiratory tract irritantCan be absorbed through skin[CAMEO] May cause skin sensitization[eChemPortal: ERMAESIS] May cause irritationMay cause skin sensitizationTargets blood and nerves[MSDSonline] Oral LD50 (rat) = 363 mg/kgNonirritating to eyes of rabbitsNot a skin sensitizer in guinea pig testing[Ullmann] In animal testing, has moderate acute oral toxicity and low dermal toxicityHyperactivity followed by sedation reported in human poisoning cases[EPA Pesticides, p. 153-4] See Triadimenol.
反応性グループ	Amines, Phosphines, and Pyridines

用途

DMI剤（脱メチル化阻害剤）茎葉処理剤や種子処理剤として使用

説明

Triadimefon has been a widely used fungicide on crops and nonfood products since the early 1970s. The metabolite triadimenol is also active and is registered separately for use as seed treatment. Triadimenol has a broad regulatory toxicology database, but its toxicity is considered to be encompassed in that of triadimefon and therefore the same study was used by the United States Environmental Protection Agency (US EPA) in establishing regulatory levels for both pesticides. In nontarget species, dopaminergic neurotoxicity is the primary effect, but with chronic exposures its toxicities include hepatic, carcinogenic, developmental, and reproductive effects.

使用

Triadimefon is an triazole fungicide is used for the management of mango powdery mildew in South Gujarat.

一般的な説明

Colorless to pale yellow crystalline solid with a slight odor.