Isouron
Basic information
- CAS
55861-78-4- Standard SMILES
CN(C)C(=O)Nc1cc(C(C)(C)C)on1- InChIKey
JLLJHQLUZAKJFH-UHFFFAOYSA-N- Molecular formula
- C10H17N3O2
- Average molar mass
- 211.26 g/mol
- Monoisotopic mass
- 211.13207679
Overview
Isouron is an oxazole.
Names & identifiers
- Preferred name
- Isouron
- IUPAC
- 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea
- English name
- ISOURON
- Molecular formula
- C10H17N3O2
- Molecular weight
- 211.26
Names & synonyms
ISOURON55861-78-4Isouron [ISO]3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylureaEBG244KQODDTXSID1042079Urea, N'-(5-(1,1-dimethylethyl)-3-isoxazolyl)-N,N-dimethyl-Urea, N'-[5-(1,1-dimethylethyl)-3-isoxazolyl]-N,N-dimethyl-RefChem:792438DTXCID9022079Urea, N'-(5-(1,1-dimethylethyl)-3-isoxazolyl)-N,N-dimethyl-(9CI)611-325-8
Show more names
ISOXYLel-187ISOURON STANDARDIsouron solutionC14479000 IsouronIsouron Solution,100ppmIsouron in AcetonitrileIsouron Solution in Methanol, 100μg/mLisouron (bsi, draft e-iso, ansi, wssa, jmaf)
3-(5-(tert-Butyl)isoxazol-3-yl)-1,1-dimethylurea1-(5-tert-butyl-1,2-oxazol-3-yl)-3,3-dimethylureaN'-(5-(1,1-Dimethylethyl)-3-isoxazolyl)-N,N-dimethylureaCaswell No. 419EIsouron [ANSI:BSI:ISO]SSH 433-(5-tert-Butylisoxazol-3-yl)-1,1-dimethylureaUNII-EBG244KQOD
Database identifiers
- CAS
55861-78-4- PubChem CID
- 41648
- DTXSID
DTXSID1042079- ChEMBL
CHEMBL2252175- ChEBI
CHEBI:81742- UNII
- EBG244KQOD
- EC Number
- 611-325-8
- Nikkaji
- J1.903H
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
Pesticides
Herbicides
Active substance -> EU Pesticides database: Not approved
LogP1.98
Physicochemical properties
- Melting point
- 116 · 116~122℃
- Boiling point
- 350.95 °C · 350.95°C (rough estimate)
- Density
- 1.1288 · 1.1288 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 13.44 · 13.44±0.70(Predicted)
- Henry's Law Constant
- 7.3 · 7.3×104 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- FDA UNII
- 244 KQOD · EBG244KQOD
- EPA Substance Registry System
- Isouron (55861-78-4)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H402: Harmful to aquatic life [Hazardous to the aquatic environment, acute hazard]
P273, and P501 (click each P-code to see the statement)
Hazard information
Other Safety InformationIMAP assessments - Urea, N'-[5-(1,1-dimethylethyl)-3-isoxazolyl]-N,N-dimethyl-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
Safety data
- hs_code
- 29349990
- risk_code
- 20/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302+H332
- Precautionary statements
- P261-P264-P270-P271-P301+P312-P304+P340+P312
Chemistry & industry
Applications
UsesIsouron was used to study the importance of physiochemical properties for design of new pesticides.
Additional notes
DefinitionChEBI: Isouron is an oxazole.
Related reactions
8 records
Compound notes
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