2-Chlor-6-nitro-3-phenoxyanilin

Aclonifen

HCID 92389CAS 74070-46-5

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Grundinformationen

Standard-SMILES: Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
InChIKey: DDBMQDADIHOWIC-UHFFFAOYSA-N
Summenformel: C12H9ClN2O3
Durchschnittliche Molmasse: 264,66 g/mol
Monoisotopische Masse: 264,03016983

Überblick

Aclonifen is a primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has a role as a carotenoid biosynthesis inhibitor, a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a C-nitro compound, a substituted aniline, a primary amino compound and a member of monochlorobenzenes.

Namen und Bezeichner

Bevorzugter Name: Aclonifen
IUPAC: 2-chloro-6-nitro-3-phenoxyaniline
Lokaler Name: 2-Chlor-6-nitro-3-phenoxyanilin
Englischer Name: ACLONIFEN
Summenformel: C12H9ClN2O3
Molmasse: 264.66

Namen und Synonyme

Aclonifen74070-46-52-Chloro-6-nitro-3-phenoxyanilineBandurChallenge2-Chloro-6-nitro-3-phenoxybenzenamineCME 127DTXSID70581751762RDA835CHEBI:137374CME-127RefChem:109279

Weitere Namen anzeigen

BandrenAcloifenAclonifen 10Einecs 277-704-1Aclonifen, 100ppmAclonifen Solution

DTXCID3031943277-704-1Benzenamine, 2-chloro-6-nitro-3-phenoxy-MFCD00143542AclonifeneA1L38Aclonifen [BSI:ISO]2-chloro-6-nitro-3-phenoxy-aniline

Datenbank-Bezeichner

CAS: 74070-46-5
PubChem CID: 92389
DTXSID: DTXSID7058175
ChEMBL: CHEMBL1485557
ChEBI: CHEBI:137374
UNII: 1762RDA835
EC Number: 277-704-1
Nikkaji: J318.905H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 81,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 292

Experimentelle und physikochemische Eigenschaften

Pesticides · 5 Einträge

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Herbicides

Environmental transformation -> Pesticides (parent, predecessor)

Pesticide (Aclonifen) -> USDA PDB

LogP4.04

Human DrugsPharmaceuticals

Ionization Efficiency · 6 Einträge

Positive

2.36

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Schmelzpunkt: 81.5 °C · 81.5 °C
Siedepunkt: 361.5 · 361.5±42.0 °C(Predicted)
Dichte: 1.4257 · 1.4257 (rough estimate)
Brechungsindex: 1.58 · 1.5800 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: -3.15 · -3.15±0.25(Predicted)
Farbe: Light yellow to Yellow to Orange
BRN: 8321574 · 8321574
Henry's Law Constant: 5.9 · 5.9×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Major Application: agricultureenvironmental
InChI: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2
InChIKey: DDBMQDADIHOWIC-UHFFFAOYSA-N
SMILES: C1(N)=C([N+]([O-])=O)C=CC(OC2=CC=CC=C2)=C1Cl
LogP: 4.04 · 4.040
EPA chemische Informationen: Aclonifen (74070-46-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Warning

H317 (83.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 1490/2002

Reg. (EU) 2022/708, 2008/116, Reg. (EU) 2017/195, Reg. (EU) 2023/918, Reg. (EU) No 540/2011

Hazard Classes and Categories · 3 Einträge

Skin Sens. 1A (83.3%)

Carcinogenicity - category 2

Carc. 2

Sicherheitsdaten

wgk: 2
ridadr: UN3077 9/PG 3
hs_code: 29214200
RTECS-Nr.: CX9858650
risk_code: 50/53
hazard_code: N
safety_code: 60-61
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Carc. 2Skin Sens. 1A