CAS 3567-62-2 Monomethyldiuron (HCID 19113)

Überblick

Diuron-desmethyl is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a member of phenylureas, an a 1-methyl-3-phenylurea and a dichlorobenzene.

Namen und Bezeichner

Bevorzugter Name: Monomethyldiuron
IUPAC: 1-(3,4-dichlorophenyl)-3-methylurea
Englischer Name: 1-(3,4-Dichlorophenyl)-3-methyl urea
Summenformel: C8H8Cl2N2O
Molmasse: 219.07

Namen und Synonyme

3567-62-21-(3,4-Dichlorophenyl)-3-methylureaN-DemethoxylinuronMonomethyldiuronN-(3,4-Dichlorophenyl)-N'-methylureadiuron-desmethylUrea, N-(3,4-dichlorophenyl)-N'-methyl-DTXSID3042180N-Methyl-N'-(3,4-dichlorophenyl)ureaBRN 28055993,4-DCPMUZ19W74Z2N4

Weitere Namen anzeigen

DCPMU-13C6N-DeMethoxyDemethyldiuronN-(3,4-DichlorLinuron Impurity 2

N-methyl-N'-(3',4'-dichlorophenyl)-ureaDTXCID1022180CHEBI:83466RefChem:819337Urea, 1-(3,4-dichlorophenyl)-3-methyl-(6CI,7CI,8CI)622-767-6N-Demethoxy LinuronDcpmu

Datenbank-Bezeichner

CAS: 3567-62-2
PubChem CID: 19113
DTXSID: DTXSID3042180
ChEMBL: CHEMBL3181859
ChEBI: CHEBI:83466
UNII: Z19W74Z2N4
EC Number: 622-767-6
Nikkaji: J124.916I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 189

Experimentelle und physikochemische Eigenschaften

Pesticides · 3 Einträge

Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Pesticide degradation product

Collision Cross Section142.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3042180]

Physikochemische Eigenschaften

Schmelzpunkt: 155.5 °C · 155.5 °C
Siedepunkt: 295.3 · 295.3±40.0 °C(Predicted)
Dichte: 1.411 · 1.411±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 13.5 · 13.50±0.70(Predicted)
Farbe: White to Off-White
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 chemische Informationen: Urea, N-(3,4-dichlorophenyl)-N'-methyl- (3567-62-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 47.4% (37 of 78) of reports.

Warning

H302 (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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (52.6%)

Toxikologische Informationen

USGS Health-Based Screening Levels for Evaluating Water-Quality · 4 Einträge

N-(3,4-Dichlorophenyl)-N'-methylurea

68231

Pesticide degradation product

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

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesN-demethyldiuron is a known human metabolite of Diuron.

Verwendung und Herstellung

Use Classification · 2 Einträge

Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Anwendungen

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

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

1-(3-Chloro-4-hydroxyphenyl)-3,3-dimethylurea

Anbieter35 Anbieter

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A member of the class of ureas that is 3-methylurea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of diuron.