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

Acifluorfen

HCID 44073CAS 50594-66-6
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

Standard-SMILES
O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey
NUFNQYOELLVIPL-UHFFFAOYSA-N
Summenformel
C14H7ClF3NO5
Durchschnittliche Molmasse
361,65 g/mol
Monoisotopische Masse
360,99648466

Überblick

Acifluorfen is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, a monocarboxylic acid, an aromatic ether, a C-nitro compound, an organochlorine compound and an organofluorine compound.

Namen und Bezeichner

Bevorzugter Name
Acifluorfen
IUPAC
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Lokaler Name
5-[2-Chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoesure
Englischer Name
Acifluorfen
Summenformel
C14H7ClF3NO5
Molmasse
361.66

Namen und Synonyme

Acifluorfen50594-66-6AcifluorfeneTackle5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoic acid5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid5-(2-Chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acidDTXSID00200222-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acidOI60IB203ABenzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-DTXCID6022
Weitere Namen anzeigen
ppg-847RH-6201MC 10109MC 10978BLAZER(R)Aciuorfen
CHEBI:73172Benzoic acid, 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitro-RefChem:109258256-634-5AcifluorofenC14H7ClF3NO5BlazerAcifluorfen [BSI:ISO]

Datenbank-Bezeichner

CAS
50594-66-6
PubChem CID
44073
DTXSID
DTXSID0020022
ChEMBL
CHEMBL222440
ChEBI
CHEBI:73172
UNII
OI60IB203A
EC Number
256-634-5
Nikkaji
J10.218K

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3
Polarare Oberfläche (TPSA)
92,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
8
Frei drehbare Bindungen
3
Schwere Atome
24

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15
Pesticides · 4 Einträge

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

Pesticide (Acifluorfen) -> USDA PDB

Pesticide

LogP · 2 Einträge

3.70

4.26

Solubility · 2 Einträge

0.12 mg/mL at 25 °C

>54.2 [ug/mL] (The mean of the results at pH 7.4)

Melting Point240 °C
Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt
151.5 · 151.5-157°
Siedepunkt
422.4 · 422.4±45.0 °C(Predicted)
Dichte
1.5676 · 1.5676 (estimate)
storage temp.
0 · 0-6°C
Löslichkeit
25 mg/mL · DMSO: 25 mg/mL (69.13 mM)
pka
1.93 · 1.93±0.25(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: 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)

Danger

H302 (100%): 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)

Gefahrenhinweise

Regulatory Information2002/2076
Other Safety InformationIMAP assessments - Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-: Environment tier I assessment
Hazard Classes and Categories · 3 Einträge

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

Toxikologische Informationen

Carcinogen ClassificationNot listed by IARC.
USGS Health-Based Screening Levels for Evaluating Water-Quality · 6 Einträge

Acifluorfen

49315

Pesticide

80

Value is for acifluorfen, sodium CASRN 6247659

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 3077
hs_code
29189900
RTECS-Nr.
DG5643070
risk_code
22-38-41-50/53

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.

Cellular LocationsMembrane

Verwendung und Herstellung

UsesThis is a man-made compound that is used as a pesticide.
General Manufacturing InformationBenzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-: ACTIVE

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: A member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds.

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