基本情報
- CAS
99607-70-2- 標準SMILES
CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12- InChIKey
COYBRKAVBMYYSF-UHFFFAOYSA-N- 分子式
- C18H22ClNO3
- 平均分子量
- 335.8 g/mol
- 単同位体質量
- 335.12882124
概要
Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is a member of quinolines, a carboxylic ester, an aromatic ether and an organochlorine compound.
名称と識別子
- 優先名称
- Cloquintocet-mexyl
- IUPAC
- heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
- 現地名
- クロキントセットメキシル
- 英語名
- Cloquintocet-mexyl
- 分子式
- C18H22ClNO3
- 分子量
- 335.83
名称と別名
Cloquintocet-mexyl99607-70-2DTXSID304179499W15EH2M3CGA-185072(RS)-1-methylhexyl (5-chloroquinolin-8-yloxy)acetateDTXCID1021794Acetic acid, [(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl esterAcetic acid, ((5-chloro-8-quinolinyl)oxy)-, 1-methylhexyl esterAcetic acid, 2-((5-chloro-8-quinolinyl)oxy)-, 1-methylhexyl esterRefChem:577749CHEBI:143152
名称をさらに表示
クロキントセット-1-メチルヘキシルエステル標準品クロキントセットメキシルクロキントセット-メキシル2-[(5-クロロキノリン-8-イル)オキシ]酢酸2-ヘプチルクロキントセット‐1‐メチルヘキシルエステル標準品CS_N-11491-100MG_クロキントセットメキシルクロキントセットメキシル標準品ヘプタン-2-イル 2-[(5-クロロキノリン-8-イル)オキシ]アセタートクロキントセトメキシル[(5-クロロ-8-キノリル)オキシ]酢酸1-メチルヘキシル(5-クロロ-8-キノリルオキシ)酢酸ヘプタン-2-イル[(5-クロロ-8-キノリニル)オキシ]酢酸1-メチルヘキシルJiecao esterCrop safenerCloquintocet-1oquintocet-MexyLcloquitocet_mexylCloquintocet-methyl
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 48.4 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
- 9
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 366
実験および物理化学的性質
PesticidesPesticide (Cloquintocet-mexyl) -> USDA PDB
LogP5.03
Human DrugsPharmaceuticals
Physical DescriptionOther Solid
Collision Cross Section181.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3041794]
物理化学的性質
- 融点
- 69 ° · 69°
- 沸点
- 448.4 · 448.4±30.0 °C(Predicted)
- 比重(密度)
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- 蒸気圧
- 0 · 0-54.4Pa at 25-185.9℃
- 貯蔵温度
- 2 · Sealed in dry,2-8°C
- 溶解性
- クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量）
- 酸解離定数(Pka)
- 1.94 · 1.94±0.29(Predicted)
- 外見
- Solid
- 色
- ホワイトからオフホワイト
- Merck
- 14 · 14,2401
- Henry's Law Constant
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
H317 (83.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P260, P261, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 296 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Cloquintocet-mexyl is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Status: Active Update: 18-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14505
Cloquintocet-mexyl: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1 (83.4%)
毒性情報
RAIS Toxicity Values
1
OPP
0.04
OPP
EPA Human Health Benchmarks for Pesticides
化学と産業
用途と製造
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesOther
Industry UsesOther
Use Classification
Safeners
Pharmaceuticals
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester: ACTIVE
応用分野
説明Cloquintocet-mexyl is a colourless crystalline herbicide safener. It is categorized as Class III toxin.
使用Cloquintocet-mexyl is a herbicide. It is used to control coarse annual grass of the family poaceae (gramineae). lt was developed by the swiss ciba geigy in the 1980s and the patent has expired.
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