４－クロロベンジルＮ－２，４－ジクロロフェニル－２－（１Ｈ－１，２，４－トリアゾール－１－イル）チオアセトイミダート

Imibenconazole

HCID 93483CAS 86598-92-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1
InChIKey: AGKSTYPVMZODRV-UHFFFAOYSA-N
分子式: C17H13Cl3N4S
平均分子量: 411.7 g/mol
単同位体質量: 409.992651

名称と識別子

優先名称: Imibenconazole
IUPAC: (4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioate
現地名: ４－クロロベンジルＮ－２，４－ジクロロフェニル－２－（１Ｈ－１，２，４－トリアゾール－１－イル）チオアセトイミダート
英語名: IMIBENCONAZOLE
分子式: C17H13Cl3N4S
分子量: 411.74

名称と別名

Imibenconazole86598-92-7ManageImibenconazole [ISO]HF 6305HF 8505UNII-KQY333M0BEKQY333M0BE4-Chlorobenzyl N-2,4-dichlorophenyl-2-(1H-1,2,4-triazol-1-yl)thioacetamidateIMIBENCONAZOLE [MI]HF-6305HF-8505

名称をさらに表示

４－クロロベンジルＮ－２，４－ジクロロフェニル－２－（１Ｈ－１，２，４－トリアゾール－１－イル）チオアセトイミダートイミベンコナゾール標準品イミベンコナゾール４クロロベンジル＝Ｎ（２，４ジクロロフェニル）２（１Ｈ１，２，４トリアゾル１イル）チオアセトイミダトイミベンコナゾール溶液マネージ1-{[(4-クロロフェニル)メチル]スルファニル}-N-(2,4-ジクロロフェニル)-2-(1H-1,2,4-トリアゾール-1-イル)エタン-1-イミン1-[2-(2,4-ジクロロフェニルイミノ)-2-(4-クロロベンジルチオ)エチル]-1H-1,2,4-トリアゾールN-(2,4-ジクロロフェニル)-2-(1H-1,2,4-トリアゾール-1-イル)アセトイミドチオ酸S-(4-クロロベンジル)4-ｸﾛﾛﾍﾞﾝｼﾞﾙ=N-(2,4-ｼﾞｸﾛﾛﾌｪﾆﾙ)-2-(1H-1 ,2,4-ﾄﾘｱｿﾞｰﾙ-1-ｲﾙ)ﾁｵｱｾﾄｲﾐﾀﾞｰﾄｲﾐﾍﾞﾝｺﾅｿﾞｰﾙhf8505hf6305imibenconazolIMIBENZONAZOLEenyl)methylesterIMIBENCONAZOLE STANDARDC14283600 Imibenconazole

1H-1,2,4-Triazole-1-ethanamidothioic acid, N-(2,4-dichlorophenyl)-, (4-chlorophenyl)methyl esterDTXSID7058204CHEBI:81767(4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioateN-(2,4-Dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioic acid (4-chlorophenyl)methyl ester1,2,4-TRIAZOL-1-YL-ISOTHIOACETIC ACID 2',4'-DICHLOROANILIDE S-P-CHLOROBENZYL ETHER4-CHLOROBENZYL (EZ)-N-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)THIOACETAMIDATE4-chlorobenzyl N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioate

データベース識別子

CAS: 86598-92-7
PubChem CID: 93483
DTXSID: DTXSID7058204
ChEMBL: CHEMBL3218922
ChEBI: CHEBI:81767
UNII: KQY333M0BE
EC Number: 617-888-6
Nikkaji: J632.145C

物性

構造計算による物性

XLogP: 5.8
極性表面積: 68.4 Å²
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: 6
重原子数: 25
形式電荷: 0
複雑度: 446

実験および物理化学的性質

Kovats Retention Index3187

物理化学的性質

融点: 89.5 · 89.5-90°
沸点: 567.4 · 567.4±60.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
蒸気圧: 8.5 x · 8.5 x l0-8 Pa (25 °C)
闪点: 4 ℃ · 4℃
貯蔵温度: 0 · 0-6°C
水溶解度: 1.7 mg · 1.7 mg l-1 (20 °C)
酸解離定数(Pka): 1.81 · 1.81±0.10(Predicted)
Henry's Law Constant: 4.9 · 4.9×104 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H261 (100%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P203, P231+P232, P260, P261, P264, P270, P272, P273, P280, P302+P352, P308+P316, P318, P319, P321, P333+P317, P362+P364, P370+P378, P391, P402+P404, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Sens. 1 (100%)；Repr. 2 (100%)；STOT SE 2 (100%)；STOT RE 2 (100%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)

Acute toxicity (Oral) - Category 5；Serious eye damage/eye irritation - Category 2B；Skin sensitization - Category 1；Reproductive toxicity - Category 2；Specific target organ toxicity - Single exposure - Category 2 (nervous system)；Specific target organ toxicity - Repeated exposure - Category 2 (blood system, spleen, urinary bladder, liver)；Hazardous to the aquatic environment (Acute) - Category 1；Hazardous to the aquatic environment (Long-term) - Category 1

安全データ

wgk: 2
rtecs: XZ4803030
ridadr: UN 1648 3 / PGII
毒性: LD50 in male, female rats, male, female mice (mg/kg): 2800, 3000, >5000, >5000 orally; in male, female rats (mg/kg): >2000, >2000 dermally; in honey bees (mg/bee): >125 orally; LC50 (48 hr) in carp: 1.02 ppm; LC50 (6 hr) in water fleas: >102 ppm (Ogawa)
risk_code: 11-20/21/22-36
hazard_code: F,Xn
safety_code: 16-36/37

化学と産業

応用分野 · 2 件

用途イミベンコナゾール試験用標準品。

使用Imibenconazole is used to control scab, powdery mildew, Alternaria leaf spot, sooty blotch, fly speck and rust on apples, scab and rust on pears, scab and powdery mildew on fruits, and anthracnose and other diseases on roses and chrysanthemums.

上流・下流製品情報

上流原料

サプライヤー27 社

江苏智芯廷科技有限公司18221391031 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

上海艾梯西生物科技有限公司18721763493

湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]

補足説明 · 1 件

定義ChEBI: A member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affect ng fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae.