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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 363
実験および物理化学的性質
Kovats Retention Index
2210.5;2218.9
2261.6;2253.9
Collision Cross Section
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)
- Henry's Law Constant
- 7.9 · 7.9×103 mol/(m3Pa) at 25℃, MacBean (2012)
- 主な用途
- 農業環境
- InChI
- 1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
- InChIKey
- DWRKFAJEBUWTQM-UHFFFAOYSA-N
- SMILES
- CCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
- EPAの化学物質情報
- Etaconazole (60207-93-4)
安全と法規制
GHS分類
GHS Classification
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
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
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.
上流・下流製品情報
上流原料
サプライヤー18 社
補足説明
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
関連ノート
読み込み中…