Quinmerac

bas518 · FIESTA · GAVELAN · BAS113W · bas518h · QUINMERAC · bas51802h · BUTISAN STAR

Identifikatoren & physikalische Daten

CAS No.	90717-03-6
Summenformel	C11H8ClNO2
Durchschnittliche Molmasse	221,64 g/mol
Monoisotopische Masse	221,02435618 g/mol
SMILES	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIKey	ALZOLUNSQWINIR-UHFFFAOYSA-N
PubChem CID	91749
ChEMBL	CHEMBL2448918
ChEBI	CHEBI:84199
EC No.	402-790-6
DTXSID	DTXSID1042364

XLogP	2,7
Polarare Oberfläche (TPSA)	50,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	1
Schwere Atome	15
Formalladung	0
Komplexität	259
Pestizide	HerbicidesActive substance -> EU Pesticides database: Approved
Dissociation Constants	3.96
Collision Cross Section	158.0 Å² [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID1042364]
Schmelzpunkt	244°C
Siedepunkt	416.0±40.0 °C(Predicted)
Dichte	1.406±0.06 g/cm3(Predicted)
Lagerbedingungen	Room Temperature, under inert atmosphere
Löslichkeit	DMSO (Slightly), Methanol (Slightly, Sonicated)
pKa (Säurekonstante)	-2.84±0.10(Predicted)
Farbe	Pale Yellow to Pale Beige
Merck	13,8158
BRN	8392904
Henry-Konstante	1.0×1010 mol/(m3Pa) at 25℃, Maniere et al. (2011)
Hauptanwendungen	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 (Verteilungskoeffizient)	0.780
EPA chemische Informationen	Quinmerac (90717-03-6)

GHS-Einstufung	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 ClassifiedAggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Commission Regulation (EC) No 1490/20022010/89/EU, Reg. (EU) 2020/2007, Reg. (EU) 2024/1206 , Reg. (EU) No 2018/1260, Reg. (EU) No 540/2011Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/5022
Hazard Classes and Categories	Not ClassifiedAquatic Chronic 3 (99.4%)
Wassergefährdungsklasse (WGK)	2
Zollcode	29333990
RTECS-Nr.	VB1981800
Toxizität	LD50 in rats (mg/kg): >5000 orally, >2000 dermally (Wuerzer)
Gefahrensymbole	T
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Aquatic Chronic 4