1-[[2-(2,4-ジクロロフェニル)-4-エチル-1,3-ジオキソラン-2-イル]メチル]-1H-1,2,4-トリアゾール

Etaconazole

HCID 91673CAS 60207-93-4

基本情報

標準SMILES
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey
DWRKFAJEBUWTQM-UHFFFAOYSA-N
分子式
C14H15Cl2N3O2
平均分子量
328.2 g/mol
単同位体質量
327.0541321

名称と識別子

優先名称
Etaconazole
IUPAC
1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
現地名
1-[[2-(2,4-ジクロロフェニル)-4-エチル-1,3-ジオキソラン-2-イル]メチル]-1H-1,2,4-トリアゾール
英語名
ETACONAZOLE
分子式
C14H15Cl2N3O2
分子量
328.19

名称と別名

Etaconazole60207-93-4SonaxCGA 64251DTXSID20419133MT15AE9VGCGA-642511-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole1-((2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazoleCHEBI:4874DTXCID00219131-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
名称をさらに表示
1-[[2-(2,4-ジクロロフェニル)-4-エチル-1,3-ジオキソラン-2-イル]メチル]-1H-1,2,4-トリアゾールエタコナゾールエタコナゾール標準品CS_N-12985-100MG_エタコナゾールエタコナゾール STANDARDエタコナゾール Standard, 100 µg/mL in MeOH1-{[2-(2,4-ジクロロフェニル)-4-エチル-1,3-ジオキソラン-2-イル]メチル}-1H-1,2,4-トリアゾールC11293vangardcga64251Etaconazole 0C13215000 EtaconazolePicoxystrobin Impurity 9
1H-1,2,4-Triazole, 1-((2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1-((2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1,2,4-triazoleRefChem:591345262-107-0630-449-3EtaconazolBenit

データベース識別子

CAS
60207-93-4
PubChem CID
91673
DTXSID
DTXSID2041913
ChEMBL
CHEMBL270271
ChEBI
CHEBI:4874
UNII
3MT15AE9VG
EC Number
262-107-0
Nikkaji
J18.154D

物性

構造計算による物性

XLogP
3
極性表面積
49.2 Ų
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
4
重原子数
21

実験および物理化学的性質

Kovats Retention Index · 2 件

2210.5;2218.9

2261.6;2253.9

Collision Cross Section · 1 件

175.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913];174.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913];189.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913]

物理化学的性質

融点
75 · 75-93℃
沸点
470.2 · 470.2±55.0 °C(Predicted)
比重(密度)
1.5146 · 1.5146 (rough estimate)
屈折率
1.607 · 1.6070 (estimate)
貯蔵温度
-20 °C · -20°C
酸解離定数(Pka)
2.94 · 2.94±0.12(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 9.4% (3 of 32) of reports.

H411 (87.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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

Aggregated GHS information provided per 32 reports by companies from 3 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 3 of 32 reports by companies.;There are 2 notifications provided by 29 of 32 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Other Safety Information · 1 件

IMAP assessments - 1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-: Human health tier I assessment;IMAP assessments - 1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-: Environment tier I assessment

Hazard Classes and CategoriesAquatic Chronic 2 (87.5%)

安全データ

wgk
WGK 3
hs_code
29349990
Hazard Classifications
Acute Tox. 4 Oral
ストレージクラス
11 - Combustible Solids

化学と産業

応用分野

使用Etaconazol is a pesticide and fungicide.

サプライヤー18 社

梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
上海毕楷科技有限公司18516304666
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
補足説明 · 1 件

定義ChEBI: A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and ot er crops.

関連反応

2 件

関連ノート

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