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

• ChemBase ID: 157317
• Molecular Formular: C15H14Cl2N2O3
• Molecular Mass: 341.18926
• Monoisotopic Mass: 340.03814768
• SMILES: CC(C)(C)c1nn(c(=O)o1)c1cc(c(cc1Cl)Cl)OCC#C
• Canonical SMILES: C#CCOc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C
• InChI: InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3
• InChIKey: DVOODWOZJVJKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-[2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: oxadiargyl
• Synonyms: 3-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one; RP 020630; Raft; SAN-1315; Topstar; Oxadiargyl; 5-tert-Butyl-3-[2,4-dichloro-5-(2-propinyloxy)phenyl]-1,3,4-oxadiazol-2(3H)-one; Oxadiargyl; 5-叔丁基-3-[2,4-二氯-5-(2-丙炔氧基)苯基]-1,3,4-噁二唑-2(3H)-酮; 丙炔噁草酮

Database IDs

• CAS Number: 39807-15-3
• EC Number: 254-637-6
• MDL Number: MFCD01755406
• PubChem SID: 24860659; 162251454
• PubChem CID: 94498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7671075
• LogD (pH = 7.4): 4.7671075
• Log P: 4.7671075
• Molar Refractivity: 83.2455 cm^3
• Polarizability: 32.246937 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RO0907700
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-48/22-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360-H373-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H14Cl2N2O3

DETAILS

Sigma Aldrich - 33966

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

Toronto Research Chemicals - O845015

Pre-emergence herbicide for use in rice and other food crops.

REFERENCES

• Jurney, W., et al.: J. Neurosci., 22, 6019 (2002)
• Yap, C., et al.: J. Cell Biol., 180, 827 (2002)