5-tert-butyl-3-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 158325
• Molecular Formular: C15H18Cl2N2O3
• Molecular Mass: 345.22102
• Monoisotopic Mass: 344.06944781
• SMILES: CC(C)Oc1cc(c(cc1Cl)Cl)n1c(=O)oc(n1)C(C)(C)C
• Canonical SMILES: CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C
• InChI: InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
• InChIKey: CHNUNORXWHYHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: oxadiazon
• Synonyms: 3-[2,4-Dichloro-5-(1-methylethoxy)phenyl]-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one; 2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazolin-5-one; Oxadiazon; 2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-5-oxo-1,3,4-oxadiazoline; Foresite; Kensogen Ti; Oxadiazone; RP 17623; Ronstar; Oxadiazon; 噁草酮

Database IDs

• CAS Number: 19666-30-9
• EC Number: 243-215-7
• MDL Number: MFCD00128056
• Beilstein Number: 558070
• PubChem SID: 24860186; 162252461; 24867987
• PubChem CID: 29732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3124075
• LogD (pH = 7.4): 5.3124075
• Log P: 5.3124075
• Molar Refractivity: 84.8327 cm^3
• Polarizability: 33.32649 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RO0874000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Gloves; Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C15H18Cl2N2O3

DETAILS

Sigma Aldrich - 33382

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - O758510

A commonly used herbicide/pesticide.

REFERENCES

• Ait-Aissa, S., et al.: Toxicol., 24, 1979 (2010)