5-[2-Chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoesure

acifluorfene · tackle · ppg-847 · RH-6201 · MC 10109 · MC 10978 · BLAZER(R) · Aciuorfen

Identifikatoren & physikalische Daten

CAS No.	50594-66-6
Summenformel	C14H7ClF3NO5
Durchschnittliche Molmasse	361,65 g/mol
Monoisotopische Masse	360,99648466 g/mol
SMILES	O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey	NUFNQYOELLVIPL-UHFFFAOYSA-N
PubChem CID	44073
ChEMBL	CHEMBL222440
ChEBI	CHEBI:73172
EC No.	256-634-5
DTXSID	DTXSID0020022
Lokaler Name	5-[2-Chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoesure

XLogP	3
Polarare Oberfläche (TPSA)	92,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	8
Frei drehbare Bindungen	3
Schwere Atome	24
Formalladung	0
Komplexität	484
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
Pestizide	Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approvedPesticide (Acifluorfen) -> USDA PDB
LogP (Verteilungskoeffizient)	3.704.26
Löslichkeit	0.12 mg/mL at 25 °C>54.2 [ug/mL] (The mean of the results at pH 7.4)DMSO: 25 mg/mL (69.13 mM)
Schmelzpunkt	240 °C151.5-157°
Physical Description	Solid
Collision Cross Section	244.1 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID0020022]
Siedepunkt	422.4±45.0 °C(Predicted)
Dichte	1.5676 (estimate)
Lagerbedingungen	0-6°C
pKa (Säurekonstante)	1.93±0.25(Predicted)
Aggregatzustand	Solid
Farbe	White to off-white
Merck	13,111
BRN	2953865
Hauptanwendungen	agricultureenvironmental
InChI	InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
InChIKey	NUFNQYOELLVIPL-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC(OC2=CC=C(C(F)(F)F)C=C2Cl)=CC=C1[N+]([O-])=O
CAS Datenbank	50594-66-6(CAS DataBase Reference)
NIST chemische Informationen	Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-(50594-66-6)
EPA chemische Informationen	Acifluorfen (50594-66-6)

GHS-Einstufung	DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Regulatorische Informationen	2002/2076
Weitere Sicherheitsinformationen	IMAP assessments - Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-: Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (100%)Acute toxicity - category 4Acute Tox. 4 *
Carcinogen Classification	Not listed by IARC.
USGS Health-Based Screening Levels for Evaluating Water-Quality	Acifluorfen49315Pesticide80Value is for acifluorfen, sodium CASRN 6247659Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN 3077
Zollcode	29189900
RTECS-Nr.	DG5643070
R-Sätze (R)	22-38-41-50/53
Gefahrensymbole	XnN,N,Xn
Sicherheitshinweise (S)	24-39-60-61
Gefahrenklasse	9Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2
Lagerklasse	11 - Combustible Solids