キンメラック標準品

Quinmerac

HCID 91749CAS 90717-03-6
部分構造検索類似構造を探す

基本情報

標準SMILES
Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIKey
ALZOLUNSQWINIR-UHFFFAOYSA-N
分子式
C11H8ClNO2
平均分子量
221.64 g/mol
単同位体質量
221.02435618

概要

Quinmerac is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, a synthetic auxin and an environmental contaminant. It is a quinolinemonocarboxylic acid and an organochlorine compound.

名称と識別子

優先名称
Quinmerac
IUPAC
7-chloro-3-methylquinoline-8-carboxylic acid
現地名
キンメラック標準品
英語名
QUINMERAC
分子式
C11H8ClNO2
分子量
221.64

名称と別名

Quinmerac90717-03-67-Chloro-3-methylquinoline-8-carboxylic acid7-Chloro-3-methyl-8-quinolinecarboxylic acidBAS 5187-Chloro-3-methyl-quinoline-8-carboxylic acidDTXSID10423640OFY83UPMHDTXCID9022364CHEBI:84199BAS-518RefChem:178217
名称をさらに表示
キンメラック標準品CS_N-13925-10MG_キンメラックキンメラックキンメラック, 100 µg/mL in AcCN7-クロロ-3-メチル-8-キノリンカルボン酸7-クロロ-3-メチルキノリン-8-カルボン酸bas518FIESTAGAVELANBAS113Wbas518hbas51802hBUTISAN STAR7-Chloro-3-Methyl-C16708000 Quinmerac
402-790-6618-627-98-Quinolinecarboxylic acid, 7-chloro-3-methyl-MFCD00145199BAS 518HQuinmerac [ISO:BSI]BAS 51802HQuinmerac [ISO]

データベース識別子

CAS
90717-03-6
PubChem CID
91749
DTXSID
DTXSID1042364
ChEMBL
CHEMBL2448918
ChEBI
CHEBI:84199
UNII
0OFY83UPMH
EC Number
402-790-6、618-627-9
Nikkaji
J661.713A

物性

構造計算による物性

XLogP
2.7
極性表面積
50.2 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
1
重原子数
15

実験および物理化学的性質

Pesticides · 3 件

Herbicides

Active substance -> EU Pesticides database: Approved

Herbicides

Dissociation Constants3.96
Collision Cross Section158.0 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1042364]

物理化学的性質

融点
244 °C · 244°C
沸点
416 · 416.0±40.0 °C(Predicted)
比重(密度)
1.406 · 1.406±0.06 g/cm3(Predicted)
貯蔵温度
Room Temperature, under inert atmosphere
溶解性
DMSO（わずかに）、メタノール（わずかに、超音波処理）
酸解離定数(Pka)
-2.84 · -2.84±0.10(Predicted)

化学的性質

化学的特性Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 6 件

H412 (99.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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

Aggregated GHS information provided per 171 reports by companies from 5 notifications to the ECHA C&L Inventory.

This chemical does not meet GHS hazard criteria for 100% (8 of 8) of all reports.

Not Classified

Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Commission Regulation (EC) No 1490/2002

2010/89/EU, Reg. (EU) 2020/2007, Reg. (EU) 2024/1206 , Reg. (EU) No 2018/1260, Reg. (EU) No 540/2011

Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/5022

Hazard Classes and Categories · 2 件

Not Classified

Aquatic Chronic 3 (99.4%)

安全データ

wgk
2
rtecs
VB1981800
毒性
LD50 in rats (mg/kg): >5000 orally, >2000 dermally (Wuerzer)
hs_code
29333990
hazard_code
T
Hazard Classifications
Aquatic Chronic 4

化学と産業

用途と製造

Use ClassificationHerbicides

上流・下流製品情報

サプライヤー50 社

上海蓝鲲医药科技有限公司18616122638 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
補足説明 · 1 件

定義ChEBI: A quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet.

関連反応

4 件
反応記録を作成

関連ノート

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