2-クロロ-N-(1H-ピラゾール-1-イルメチル)-N-(2,6-ジメチルフェニル)アセトアミド

Metazachlor

HCID 49384CAS 67129-08-2

基本情報

標準SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
InChIKey: STEPQTYSZVCJPV-UHFFFAOYSA-N
分子式: C14H16ClN3O
平均分子量: 277.75 g/mol
単同位体質量: 277.09818981

概要

Metazachlor is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a member of pyrazoles, an organochlorine compound and an aromatic amide.

名称と識別子

優先名称: Metazachlor
IUPAC: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
現地名: 2-クロロ-N-(1H-ピラゾール-1-イルメチル)-N-(2,6-ジメチルフェニル)アセトアミド
英語名: Metazachlor
分子式: C14H16ClN3O
分子量: 277.75

名称と別名

METAZACHLOR67129-08-22-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide2-Chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide2-Chloro-N-(pyrazol-1-ylmethyl)acet-2',6'-xylidideTPY2K437O4CHEBI:6798DTXSID4058156RefChem:156821DTXCID0031924266-583-0Butisan S

名称をさらに表示

2-クロロ-N-(1H-ピラゾール-1-イルメチル)-N-(2,6-ジメチルフェニル)アセトアミドブチサンSメタザクロルメタザクロル標準品CS_N-12385-100MG_メタザクロルメタザクロル STANDARDメタザクロル Standard, 100 µg/mL in MeOHメタザクロール2-クロロ-N-(2,6-ジメチルフェニル)-N-[(1H-ピラゾール-1-イル)メチル]アセトアミドTrackPreeButisanbas479hPyramidBAS 47900HBAS-47902HBAT-47900H

MetazachloreN-((1H-Pyrazol-1-yl)methyl)-2-chloro-N-(2,6-dimethylphenyl)acetamideBAS 479HMetazachlor [BSI:ISO]2-Chloro-N-(2,6-dimethylphenyl)-N-[(1H-pyrazol-1-yl)methyl]acetamideAcetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)-2-Chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)-acetamideMFCD00055509

データベース識別子

CAS: 67129-08-2
PubChem CID: 49384
DTXSID: DTXSID4058156
ChEMBL: CHEMBL2272118
ChEBI: CHEBI:6798
UNII: TPY2K437O4
EC Number: 266-583-0
Nikkaji: J19.048I

物性

構造計算による物性

XLogP: 2.7
極性表面積: 38.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 303

実験および物理化学的性質

Pesticides · 6 件

Herbicides

Active substance -> EU Pesticides database: Approved

Herbicides

Environmental transformation -> Pesticides (parent, predecessor)

Pesticides -> Herbicides -> Amide herbicides -> Anilide herbicides -> Chloroacetanilide herbicides

Pesticide

LogP2.22

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 74 · 74-78°C
沸点: 439.2 · 439.2±45.0 °C(Predicted)
比重(密度): 1.237 · 1.237-1.323 g/cm3(Temp: 25 °C)
闪点: 2 °C · 2 °C
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: クロロホルム、メタノール
外見: Solid
酸解離定数(Pka): 1.54 · 1.54±0.10(Predicted)
色: オフホワイトからペールベージュ
BRN: 621550 · 621550
Henry's Law Constant: 1.3 · 1.3×101 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
主な用途: 農業環境
InChI: 1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
InChIKey: STEPQTYSZVCJPV-UHFFFAOYSA-N
SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl
LogP: 2.13 · 2.130
CAS データベース: 67129 · 67129-08-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · Acetamide, 2-chloro-n-(2,6-dimethylphenyl)-n-(1h-pyrazol-1-ylmethyl)-(67129-08-2)

化学的性質

化学的特性White to Off-White Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

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

Warning

H302 (16.9%): 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)

危険有害性情報

Regulatory Information · 2 件

Regulation (EC) No 1107/2009 (amended)

Reg. (EU) 2022/708, 2008/116/EC, 2009/155/EC, Reg. (EU) 2017/195, Reg. (EU) 2018/155, Reg. (EU) 2021/745, Reg. (EU) 2023/918, Reg. (EU) 2026/1826, Reg. (EU) No 540/2011

Hazard Classes and Categories · 3 件

Acute Tox. 4 (16.9%)

Skin sensitisation - category 1B

Carc. 2

安全データ

wgk: 3
rtecs: AB5442000
ridadr: UN 1648 3/PG 2
hs_code: 29331990
risk_code: 22-36-20/21/22-11-43
hazard_code: Xn,F
safety_code: 36-26-16-36/37
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Carc. 2Skin Sens. 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

Pesticides -> Herbicides -> Amide herbicides -> Anilide herbicides -> Chloroacetanilide herbicides

Environmental transformation -> Pesticides (parent, predecessor)

Herbicides

応用分野

使用A chloroacetanilide herbicide used on vegetable crops.

上流・下流製品情報

上流原料

キシレントリエチルアミンピラゾール 2,6-ジメチルアニリン 2-chloro-N-(chloromethyl)-N-(2,6-dimethylphenyl)acetamide 1H-Pyrazole-1-methanamine, N-(2,6-dimethylphenyl)-クロロアセチルクロリド

サプライヤー50 社

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

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

HubeiwidelychemicaltechnologyCo.,Ltd18627774460 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

補足説明

定義ChEBI: An organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom.