1-(3,4-디클로로페닐)-3-메틸요소

1-(3,4-디클로로페닐)-3-메틸요소 · DCPMU · 3,4-DCPMU · DCPMU-13C6 · N-DeMethoxy · Demethyldiuron · N-(3,4-Dichlor · Monomethyldiuron

식별자 및 물리적 특성

CAS No.	3567-62-2
분자식	C8H8Cl2N2O
평균 분자량	219.06 g/mol
단동위원소 질량	218.00136824 g/mol
SMILES	CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey	IDQHRQQSSQDLTR-UHFFFAOYSA-N
PubChem CID	19113
ChEMBL	CHEMBL3181859
ChEBI	CHEBI:83466
EC No.	622-767-6
DTXSID	DTXSID3042180
현지명	1-(3,4-디클로로페닐)-3-메틸요소

XLogP	2.9
극성 표면적	41.1
수소 결합 공여자 수	2
수소 결합 수용자 수	1
회전 가능 결합 수	1
무거운 원자 수	13
형식 전하	0
복잡도	189
농약	Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation productsEnvironmental transformation -> Pesticide transformation products (metabolite, successor)Pesticide degradation product
Collision Cross Section	142.4 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID3042180]
녹는점	155.5 °C
끓는 점	295.3±40.0 °C(Predicted)
밀도	1.411±0.06 g/cm3(Predicted)
저장 조건	Refrigerator
용해도	Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
물리적 상태	고체
pKa(산도 계수)	13.50±0.70(Predicted)
색상	흰색에서 황백색까지
InChI	InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
InChIKey	IDQHRQQSSQDLTR-UHFFFAOYSA-N
SMILES	N(C1=CC=C(Cl)C(Cl)=C1)C(NC)=O
EPA	Urea, N-(3,4-dichlorophenyl)-N'-methyl- (3567-62-2)

White Solid

GHS 분류	This chemical does not meet GHS hazard criteria for 47.4% (37 of 78) of reports.WarningH302 (52.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 78 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (52.6%)
USGS Health-Based Screening Levels for Evaluating Water-Quality	N-(3,4-Dichlorophenyl)-N'-methylurea68231Pesticide degradation productSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
신호 어	Warning
유해·위험 문구	암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

A metabolite of herbicide Diuron (D494415) and Linuron (L468500). It was investigated in wheat and radish.