Chlornitrofen

TETRAHYDRO-2H-PYRAN-4-CARBONITRILE · CHLORNITROFEN · CNP · mc338 · mo338 · Mo 338 · mc1478 · MC 338

Identifikatoren & physikalische Daten

CAS No.	1836-77-7
Summenformel	C12H6Cl3NO3
Durchschnittliche Molmasse	318,5 g/mol
Monoisotopische Masse	316,94132609 g/mol
SMILES	O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIKey	XQNAUQUKWRBODG-UHFFFAOYSA-N
PubChem CID	15788
ChEMBL	CHEMBL4520017
ChEBI	CHEBI:3620
EC No.	217-407-6
DTXSID	DTXSID0041775
Lokaler Name	Chlornitrofen

XLogP	4,7
Polarare Oberfläche (TPSA)	55,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	19
Formalladung	0
Komplexität	306
LogP (Verteilungskoeffizient)	4.97
Schmelzpunkt	105-106°
Siedepunkt	206°C (rough estimate)
Dichte	1.533
Brechungsindex	1.6200 (estimate)
Lagerbedingungen	0-6°C
Farbe	Pale yellow needles
Löslichkeit	764ug/L(22 ºC)
BRN	1890443
Henry-Konstante	8.1×100 mol/(m3Pa) at 25℃, Kawamoto and Urano (1989)
Hauptanwendungen	agricultureenvironmental
InChI	1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
InChIKey	XQNAUQUKWRBODG-UHFFFAOYSA-N
SMILES	[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
EPA chemische Informationen	Chlornitrofen (1836-77-7)

GHS-Einstufung	WarningH400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Aquatic Acute 1 (100%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 3077 9 / PGIII
Zollcode	2904200090
R-Sätze (R)	50/53
Toxizität	LC50 in carp (48 hr): >10,000 mg/lLC50 in flea (3 hr): >40,000 mg/l (Kanazawa)
Gefahrensymbole	Xi,F,N
Sicherheitshinweise (S)	60-61
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Aquatic Acute 1Aquatic Chronic 1

Herbicide.