퀴네메라크

Quinmerac

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기본 정보

CAS: 90717-03-6
표준 SMILES: Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIKey: ALZOLUNSQWINIR-UHFFFAOYSA-N
분자식: C11H8ClNO2
평균 분자량: 221.64 g/mol
단동위원소 질량: 221.02435618

개요

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.

이름 및 식별자

우선 이름: Quinmerac
IUPAC: 7-chloro-3-methylquinoline-8-carboxylic acid
현지명: 퀴네메라크
영어명: QUINMERAC
분자식: C11H8ClNO2
분자량: 221.64

이름 및 동의어

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

이름 더 보기

퀴네메라크bas518FIESTAGAVELANBAS113Wbas518hbas51802hBUTISAN STAR7-Chloro-3-Methyl-C16708000 Quinmerac

402-790-6618-627-98-Quinolinecarboxylic acid, 7-chloro-3-methyl-MFCD00145199BAS 518HQuinmerac [ISO:BSI]BAS 51802HQuinmerac [ISO]

데이터베이스 식별자

CAS: 90717-03-6
PubChem CID: 91749
DTXSID: DTXSID1042364
ChEMBL: CHEMBL2448918
ChEBI: CHEBI:84199

물성

구조 계산 물성보충 중

XLogP: 2.7
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 259

실험 및 물리화학적 성질

Pesticides · 3건

Herbicides

Active substance -> EU Pesticides database: Approved

Herbicides

Dissociation Constants3.96

Collision Cross Section158.0 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1042364]

물리화학적 성질

녹는점: 244 °C · 244°C
끓는 점: 416 · 416.0±40.0 °C(Predicted)
밀도: 1.406 · 1.406±0.06 g/cm3(Predicted)
저장 조건: Room Temperature, under inert atmosphere
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
산도 계수 (pKa): -2.84 · -2.84±0.10(Predicted)
색상: 옅은 노란색에서 옅은 베이지까지
Merck: 13 · 13,8158
BRN: 8392904 · 8392904
Henry's Law Constant: 1 · 1.0×1010 mol/(m3Pa) at 25℃, Maniere et al. (2011)
주요 응용

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 3건

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 · 2건

Not Classified

Aquatic Chronic 3 (99.4%)

안전 데이터

wgk: 2
rtecs: VB1981800
독성: LD50 in rats (mg/kg): >5000 orally, >2000 dermally (Wuerzer)
HS 번호: 29333990
hazard_code: T
기존화학 물질: 2000-3-1621
Hazard Classifications: Aquatic Chronic 4
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationHerbicides

상·하류 제품 정보

상류 원료

Quinoline, 8-(bromomethyl)-7-chloro-3-methyl-Quinoline, 7-chloro-3,8-dimethyl-2-Amino-6-chlorobenzoic acid 2-아미노-6-클로로벤조니트릴 메타크롤레인 3-나이트로벤젠설폰산 나트륨 염

추가 설명 · 1건

정의ChEBI: 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.

화합물 노트

불러오는 중…

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기본 정보

CAS: 90717-03-6
표준 SMILES: Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIKey: ALZOLUNSQWINIR-UHFFFAOYSA-N
분자식: C11H8ClNO2
평균 분자량: 221.64 g/mol
단동위원소 질량: 221.02435618

개요