Aclonifen

HCID 92389CAS 74070-46-5

기본 정보

표준 SMILES: Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
InChIKey: DDBMQDADIHOWIC-UHFFFAOYSA-N
분자식: C12H9ClN2O3
평균 분자량: 264.66 g/mol
단동위원소 질량: 264.03016983

개요

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.

이름 및 식별자

우선 이름: Aclonifen
IUPAC: 2-chloro-6-nitro-3-phenoxyaniline
영어명: ACLONIFEN
분자식: C12H9ClN2O3
분자량: 264.66

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 81.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 292

실험 및 물리화학적 성질

Pesticides · 5건

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 · 6건

Positive

2.36

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

물리화학적 성질

녹는점: 81.5 °C · 81.5 °C
끓는 점: 361.5 · 361.5±42.0 °C(Predicted)
밀도: 1.4257 · 1.4257 (rough estimate)
굴절률: 1.58 · 1.5800 (estimate)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): -3.15 · -3.15±0.25(Predicted)
색상: 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)
주요 응용: 농업환경
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: Aclonifen (74070-46-5)

안전 및 규제

GHS 분류

GHS Classification · 6건

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)

유해성 정보

Regulatory Information · 2건

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 · 3건

Skin Sens. 1A (83.3%)

Carcinogenicity - category 2

Carc. 2

안전 데이터

wgk: 2
rtecs: CX9858650
ridadr: UN3077 9/PG 3
HS 번호: 29214200
risk_code: 50/53
hazard_code: N
safety_code: 60-61
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Carc. 2Skin Sens. 1A
스토리지 클래스: 11 - Combustible Solids