2-クロロ-3-フェノキシ-6-ニトロアニリン

Aclonifen

HCID 92389CAS 74070-46-5

基本情報

標準SMILES: Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
InChIKey: DDBMQDADIHOWIC-UHFFFAOYSA-N
分子式: C12H9ClN2O3
平均分子量: 264.66 g/mol
単同位体質量: 264.03016983

概要

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.

名称と識別子

優先名称: Aclonifen
IUPAC: 2-chloro-6-nitro-3-phenoxyaniline
現地名: 2-クロロ-3-フェノキシ-6-ニトロアニリン
英語名: ACLONIFEN
分子式: C12H9ClN2O3
分子量: 264.66

名称と別名

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

名称をさらに表示

2-クロロ-3-フェノキシ-6-ニトロアニリン2-クロロ-6-ニトロ-3-フェノキシベンゼンアミンアクロニフェンアクロニフェン標準品CS_N-13991-250MG_アクロニフェン2-クロロ-6-ニトロ-3-フェノキシアニリン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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.8
極性表面積: 81.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 292

実験および物理化学的性質

Pesticides · 5 件

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 件

Positive

2.36

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

融点: 81.5 °C · 81.5 °C
沸点: 361.5 · 361.5±42.0 °C(Predicted)
比重(密度): 1.4257 · 1.4257 (rough estimate)
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
酸解離定数(Pka): -3.15 · -3.15±0.25(Predicted)
色: 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)
主な用途: 農業環境
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の化学物質情報: Aclonifen (74070-46-5)

安全と法規制

GHS分類

GHS Classification · 6 件

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)

危険有害性情報

Regulatory Information · 2 件

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 件

Skin Sens. 1A (83.3%)

Carcinogenicity - category 2

Carc. 2

安全データ

wgk: 2
rtecs: CX9858650
ridadr: UN3077 9/PG 3
hs_code: 29214200
risk_code: 50/53
hazard_code: N
safety_code: 60-61
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Carc. 2Skin Sens. 1A
ストレージクラス: 11 - Combustible Solids