Diflufenican (HCID 91735)

概要

Diflufenican is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. It has a role as a carotenoid biosynthesis inhibitor, a herbicide, a xenobiotic and an environmental contaminant. It is a pyridinecarboxamide, an aromatic ether and a member of (trifluoromethyl)benzenes.

名称と識別子

優先名称: Diflufenican
IUPAC: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
現地名: N-(2,4-ジフルオロフェニル)-2-[3-(トリフルオロメチル)フェノキシ]ピリジン-3-カルボアミド
英語名: Diflufenican
分子式: C19H11F5N2O2
分子量: 394.29

名称と別名

Diflufenican83164-33-4N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamideDTXSID4041494BRODAL3T8D1VDO6K2',4'-Difluoro-2-(alpha,alpha,alpha-trifluoro-m-tolyloxy)nicotinanilideARDENTFENICANN-(2,4-Difluorophenyl)-2-(3-(trifluoromethyl)phenoxy)-3-pyridinecarboxamideDTXCID2021494CHEBI:81824

名称をさらに表示

ジフルフェニカンN-(2,4-ジフルオロフェニル)-2-(3-トリフルオロメチルフェノキシ)ニコチンアミドN-(2,4-ジフルオロフェニル)-2-[3-(トリフルオロメチル)フェノキシ]ピリジン-3-カルボアミドN-(2,4-ジフルオロフェニル)-2-[3-(トリフルオロメチル)フェノキシ]-3-ピリジンカルボアミド2',4'-ジフルオロ-2-(3-トリフルオロメチルフェノキシ)ニコチンアニリドジフルフェニカン標準品N-(2,4-ジフルオロフェニル)-2-[3-(トリフルオロメチル)フェノキシ]ニコチンアミドCS_N-11723-100MG_ジフルフェニカンジフルフェニカン STANDARDジフルフェニカン Standard, 100 µg/mL in MethanoldffDiflufenicaKwarcCougerCanyonLegatoJAVELINB 38544

RPA 41670HRPA-41670Hn-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamideN-(2,4-difluorophenyl)-2-(3-(trifluoromethyl)phenoxy)pyridine-3-carboxamideRefChem:133580953-443-5N-(2,4-Difluorophenyl)-2-(3-(trifluoromethyl)phenoxy)nicotinamideMFCD01311804

データベース識別子

CAS: 83164-33-4
PubChem CID: 91735
DTXSID: DTXSID4041494
ChEMBL: CHEMBL1425995
ChEBI: CHEBI:81824
UNII: 3T8D1VDO6K
EC Number: 617-446-2、953-443-5
Nikkaji: J246.562K

物性

構造計算による物性

XLogP: 4.6
極性表面積: 51.2 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 4
重原子数: 28
形式電荷: 0
複雑度: 533

実験および物理化学的性質

Pesticides · 5 件

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Herbicides

Pesticide

Environmental transformation -> Pesticides (parent, predecessor)

LogP4.49

Human DrugsPharmaceuticals

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section · 3 件

184.7 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4041494]

188.06 Å² [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]

182.46 Å² [M-H]-

物理化学的性質

融点: 110 °C · 110°C
沸点: 376.2 · 376.2±42.0 °C(Predicted)
比重(密度): 1.4301 · 1.4301 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: アセトン（微量）、クロロホルム（微量）、DMSO（微量）、エタノール（微量）、
酸解離定数(Pka): 9.03 · 9.03±0.70(Predicted)
外見: Solid
色: オフホワイト
Merck: 14 · 14,3144
BRN: 4212494 · 4212494
Henry's Law Constant: 6.4 · 6.4×101 mol/(m3Pa) at 25℃, Keshavarz et al. (2022)
主な用途: 農業環境
InChI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
InChIKey: WYEHFWKAOXOVJD-UHFFFAOYSA-N
SMILES: C1(OC2=CC=CC(C(F)(F)F)=C2)=NC=CC=C1C(NC1=CC=C(F)C=C1F)=O
LogP: 4.9 · 4.900
CAS データベース: 83164 · 83164-33-4(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Pyridinecarboxamide, N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]- (83164-33-4)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H302+H312 (34.5%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]

P264, P270, P273, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 3 件

Commission Regulation (EC) No 1490/2002

2008/66, Reg. (EU) 2018/1796, Reg. (EU) 2019/1589, Reg. (EU) 2021/1449, Reg. (EU) 2022/1480, Reg. (EU) 2023/2592, Reg. (EU) No 540/2011

Diflufenican: HSNO Approval: HSR003251 Approved with controls

Other Safety InformationIMAP assessments - 3-Pyridinecarboxamide, N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-: Environment tier I assessment

Hazard Classes and Categories · 5 件

Acute Tox. 4 (34.9%)

Aquatic Chronic 3 (100%)

Hazardous to the aquatic environment (acute) - category 1

Hazardous to the aquatic environment (Acute) - Category 1

Aquatic Acute 1

安全データ

wgk: 2
rtecs: US4589800
ridadr: UN3077(solid); UN3082 (liquid)
毒性: LD50 in mice, rats (mg/kg): >1000, >2000 orally; in rats (mg/kg): >2000 dermally (Cramp)
hs_code: 2933.39.2500
risk_code: 52/53
safety_code: 61
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use Classification · 3 件

Pharmaceuticals

Environmental transformation -> Pesticides (parent, predecessor)

Herbicides

応用分野

使用Pre and post emergence foliar absorbed herbicide for winter weed control in cereal crops; carotenoid biosynthesis inhibitor.

上流・下流製品情報

上流原料

ニコチンアミドベンゾトリフルオリド 2,4-ジフルオロアニリン 2-クロロニコチン酸塩化スルフィニル 3-chloro-2-[3-(trifluoromethyl)phenoxy]pyridine carbon monoxide 炭酸ナトリウムキシレン

サプライヤー50 社

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

補足説明

定義ChEBI: A pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2.

N-(2,4-ジフルオロフェニル)-2-[3-(トリフルオロメチル)フェノキシ]ピリジン-3-カルボアミド

基本情報

概要