フルカルバゾン標準品
Flucarbazone
基本情報
- CAS
145026-88-6- 標準SMILES
COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C- InChIKey
GINFBXXYGUODAT-UHFFFAOYSA-N- 分子式
- C12H11F3N4O6S
- 平均分子量
- 396.3 g/mol
- 単同位体質量
- 396.03513974
概要
Flucarbazone is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is an aromatic ether, a member of triazoles, an organofluorine compound and a N-sulfonylurea. It is a conjugate acid of a flucarbazone(1-).
名称と識別子
- 優先名称
- Flucarbazone
- IUPAC
- 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-triazole-1-carboxamide
- 現地名
- フルカルバゾン標準品
- 英語名
- 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4- triazole-1-carboxamide
- 分子式
- C12H11F3N4O6S
- 分子量
- 396.3
名称と別名
Flucarbazone145026-88-62GWW96W33RDTXSID0043979CHEBI:1384174,5-DIHYDRO-3-METHOXY-4-METHYL-5-OXO-N-((2-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)-1H-1,2,4-TRIAZOLE-1-CARBOXAMIDE4,5-DIHYDRO-3-METHOXY-4-METHYL-5-OXO-N-(2-(TRIFLUOROMETHOXY)PHENYLSULFONYL)-1H-1,2,4-TRIAZOLE-1-CARBOXAMIDE4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-1H-1,2,4-triazole-1-carboxamide4,5-dihydro-3-methoxy-4-methyl-5-oxo-n-[2-(trifluoromethoxy)phenylsulfonyl]-1h-1,2,4-triazole-1-carboxamideRefChem:140803DTXCID8023979Flucarbazone [ISO:BSI]
名称をさらに表示
フルカルバゾン標準品Flucarbazone Standard75%Flucarbazone-sodium70%Flucarbazone-sodiumAvobenzone Impurity 27
UNII-2GWW96W33R3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-triazole-1-carboxamide1H-1,2,4-Triazole-1-carboxamide, 4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-((2-(trifluoromethoxy)phenyl)sulfonyl)-1H-1,2,4-Triazole-1-carboxamide, 4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4- triazole-1-carboxamideFLUCARBAZONE [MI]FLUCARBAZONE [ISO]SCHEMBL119074
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 126 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 10
- 回転可能結合数
- 4
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 705
実験および物理化学的性質
Collision Cross Section182.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3034614]
物理化学的性質
- 比重(密度)
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.03 · 4.03±0.20(Predicted)
- EPAの化学物質情報
- 1 H-1,2,4-Triazole-1-carboxamide, · 1H-1,2,4-Triazole-1-carboxamide, 4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]- (145026-88-6)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H319 (96.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesEye Irrit. 2 (96.6%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing Information1H-1,2,4-Triazole-1-carboxamide, 4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-: INACTIVE
応用分野
使用Flucarbazone is used as a herbicide for agricultural purposes. An antiparasitic agent.
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