HuagongsheHuagongshe Chemistry Print Report · For research reference only
Monomethyldiuron
DCPMU · 3,4-DCPMU · DCPMU-13C6 · N-DeMethoxy · Demethyldiuron · N-(3,4-Dichlor · Monomethyldiuron · diuron-desmethyl
Identifiers & Physical Properties
| CAS No. | 3567-62-2 |
|---|---|
| Molecular formula | C8H8Cl2N2O |
| Average molar mass | 219.06 g/mol |
| Monoisotopic mass | 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 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 41.1 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 1 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 189 |
| Pesticides | Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation productsEnvironmental transformation -> Pesticide transformation products (metabolite, successor)Pesticide degradation product |
| Collision Cross Section | 142.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID3042180] |
| Melting point | 155.5 °C |
| Boiling point | 295.3±40.0 °C(Predicted) |
| Density | 1.411±0.06 g/cm3(Predicted) |
| Storage conditions | Refrigerator |
| Solubility | Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 13.50±0.70(Predicted) |
| Color | 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 |
| FDA UNII | Z19W74Z2N4 |
| EPA Substance Registry System | Urea, N-(3,4-dichlorophenyl)-N'-methyl- (3567-62-2) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
Safety & Regulations
| GHS classification | 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 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
A metabolite of herbicide Diuron (D494415) and Linuron (L468500). It was investigated in wheat and radish.