1-[3-(トリフルオロメチル)フェニル]-3-クロロ-4-(クロロメチル)ピロリジン-2-オン

Flurochloridone

HCID 91677CAS 61213-25-0

基本情報

標準SMILES: O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1
InChIKey: OQZCSNDVOWYALR-UHFFFAOYSA-N
分子式: C12H10Cl2F3NO
平均分子量: 312.11 g/mol
単同位体質量: 311.00915396

概要

Flurochloridone is an organochlorine compound, a member of pyrrolidines and a member of (trifluoromethyl)benzenes. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical.

名称と識別子

優先名称: Flurochloridone
IUPAC: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
現地名: 1-[3-(トリフルオロメチル)フェニル]-3-クロロ-4-(クロロメチル)ピロリジン-2-オン
英語名: Fluorochloridone
分子式: C12H10Cl2F3NO
分子量: 312.12

名称と別名

Flurochloridone61213-25-0Fluorochloridone3-Chloro-4-(chloromethyl)-1-(3-(trifluoromethyl)phenyl)pyrrolidin-2-oneRaiserRacer3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-oneDTXSID0041987AO023ZB1BP2-Pyrrolidinone, 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-DTXCID80219873-Chloro-4-(chloromethyl)-1-(3-(trifluoromethyl)phenyl)-2-pyrrolidinone

名称をさらに表示

1-[3-(トリフルオロメチル)フェニル]-3-クロロ-4-(クロロメチル)ピロリジン-2-オンフルオロクロリドンレインボー3-クロロ-4-(クロロメチル)-1-[3-(トリフルオロメチル)フェニル]-2-ピロリジノンラセル25ラセルフルロクロリドン標準品CS_N-12987-100MG_フルロクロリドンフルロクロリドンFLUROCHLORIDON (100 ΜG/ML IN METHANOL)3-クロロ-4-(クロロメチル)-1-[3-(トリフルオロメチル)フェニル]ピロリジン-2-オンレーサーr402444-CLTARacer 25（3RS，4RSClostene（3RS， 4RS

2-Pyrrolidinone, 3-chloro-4-(chloromethyl)-1-(3-(trifluoromethyl)phenyl)-RefChem:141047R-40244262-661-3flurochloridone (ISO); 3-chloro-4-(chloromethyl)-1-(3-(trifluoromethyl)phenyl)pyrrolidin-2-oneFlurochloridonCaswell No. 721BC12H10Cl2F3NO

データベース識別子

CAS: 61213-25-0
PubChem CID: 91677
DTXSID: DTXSID0041987
ChEMBL: CHEMBL2272973
ChEBI: CHEBI:5131
EC Number: 262-661-3
Nikkaji: J265.193I

物性

構造計算による物性

XLogP: 3.4
極性表面積: 20.3 Å²
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: 2
重原子数: 19
形式電荷: 0
複雑度: 350

実験および物理化学的性質

Pesticides · 3 件

Herbicides

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

LogP3.36

Human DrugsPharmaceuticals

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 67.65 °C · 67.65°C
沸点: 212.5 °C · 212.5 °C
比重(密度): 1.3924 · 1.3924 (estimate)
闪点: 100 °C · >100 °C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): -3.59 · -3.59±0.60(Predicted)
色: ペールブラウンからライトブラウン
Henry's Law Constant: 2.6 · 2.6×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
LogP: 3.36 · 3.360
CAS データベース: 61213 · 61213-25-0(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Pyrrolidinone, 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-(61213-25-0)
EPAの化学物質情報: Flurochloridone (61213-25-0)

化学的性質 · 1 件

化学的特性Brown solid. Easily soluble in acetone, chlorobenzene, ethanol, xylene and other organic solvents, with a solubility of 100-150g/L. Solubility in kerosene <5g/L. The solubility in water is 28mg/L. Partition coefficient (n-octanol/water) 2300 (20°C). The half-life is 7d at 60°C and pH 4, 18d at 60°C and pH 7, and the half-life in soil is 11-100d.

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for 4.2% (3 of 72) of reports.

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Reproductive Toxicity

2008/934/EC, 2011/34/EU, Reg. (EU) 2020/1295, Reg. (EU) 2021/745, Reg. (EU) 2022/708, Reg. (EU) 2023/918, Reg. (EU) No 540/2011

Hazard Classes and Categories · 3 件

Acute Tox. 4 (88.9%)

Reproductive toxicity - category 1B

Repr. 1B

安全データ

rtecs: UY5746500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-27-36/37/39

化学と産業

薬理情報

MeSH Pharmacological ClassificationPesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.

用途と製造

Use Classification · 2 件

Pharmaceuticals

Environmental transformation -> Pesticides (parent, predecessor)

応用分野 · 1 件

使用Flurochloridone (FLC) is a monophenyl pyrrolidinone selective herbicide that can be used in herbicidal composition to control weed in crop fields. It is commonly used to inhibit weeds that occur during the growth of crop plants, such as grains, sunflowers, and potatoes.

上流・下流製品情報

上流原料

ジクロロアセチルクロリド 2,2-ジクロロアセトアミドアリルブロミド 3-アミノベンゾトリフルオリド塩化アリル 2,2-ジクロロ-N-(2-プロペニル)-N-[3-(トリフルオロメチル)フェニル]アセトアミド 2,2'-ビピリジル銅(I)クロリド 1,2-ジクロロエタン

サプライヤー50 社

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

補足説明

定義ChEBI: Flurochloridone is a member of pyrrolidines, a member of (trifluoromethyl)benzenes and an organochlorine compound. It has a role as a carotenoid biosynthesis inhibitor, an agrochemical and a herbicide.