Quinmerac

HCID 91749CAS 90717-03-6

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Grundinformationen

Standard-SMILES: Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIKey: ALZOLUNSQWINIR-UHFFFAOYSA-N
Summenformel: C11H8ClNO2
Durchschnittliche Molmasse: 221,64 g/mol
Monoisotopische Masse: 221,02435618

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: Quinmerac
IUPAC: 7-chloro-3-methylquinoline-8-carboxylic acid
Englischer Name: QUINMERAC
Summenformel: C11H8ClNO2
Molmasse: 221.64

Namen und Synonyme

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

Weitere Namen anzeigen

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]

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 259

Experimentelle und physikochemische Eigenschaften

Pesticides · 3 Einträge

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]

Physikochemische Eigenschaften

Schmelzpunkt: 244 °C · 244°C
Siedepunkt: 416 · 416.0±40.0 °C(Predicted)
Dichte: 1.406 · 1.406±0.06 g/cm3(Predicted)
storage temp.: Room Temperature, under inert atmosphere
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Sonicated)
pka: -2.84 · -2.84±0.10(Predicted)
Farbe: Pale Yellow to Pale Beige
Merck: 13 · 13,8158
BRN: 8392904 · 8392904
Henry's Law Constant: 1 · 1.0×1010 mol/(m3Pa) at 25℃, Maniere et al. (2011)
Major Application: agricultureenvironmental
InChI: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
InChIKey: ALZOLUNSQWINIR-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C(Cl)C=2C(O)=O)C=C(C)C=1
LogP: 0.78 · 0.780
EPA chemische Informationen: Quinmerac (90717-03-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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 Einträge

Not Classified

Aquatic Chronic 3 (99.4%)

Sicherheitsdaten

wgk: 2
hs_code: 29333990
RTECS-Nr.: VB1981800
Toxizität: LD50 in rats (mg/kg): >5000 orally, >2000 dermally (Wuerzer)
hazard_code: T
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Chronic 4

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationHerbicides

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Quinoline, 8-(bromomethyl)-7-chloro-3-methyl-Quinoline, 7-chloro-3,8-dimethyl-2-Amino-6-chlorbenzoesure 2-Amino-6-chlorbenzonitril Methylacrylaldehyd Natrium-3-nitrobenzolsulfonat

Anbieter50 Anbieter

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]

Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: 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.