2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 157938
• Molecular Formular: C19H25ClN2OS
• Molecular Mass: 364.9326
• Monoisotopic Mass: 364.13761211
• SMILES: CC(C)(C)c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C
• Canonical SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
• InChI: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
• InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: pyridaben
• Synonyms: Pyridaben; 4-Chloro-2-(1,1-dimethylethyl)-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-3(2H)-pyridazinone; 2-tert-Butyl-5-(4-tert-Butylbenzylthio)-4-chloropyridazin-3(2H)-one; BAS 300; Damanlin; GWN 1715; NC 129; NCI 129; Nexter; Pyramite; Sanmite; Pyridaben; 哒螨灵

Database IDs

• CAS Number: 96489-71-3
• EC Number: 405-700-3
• MDL Number: MFCD00274601
• Beilstein Number: 7933972
• PubChem SID: 162252074; 24869700
• PubChem CID: 91754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2048993
• LogD (pH = 7.4): 5.2048993
• Log P: 5.2048993
• Molar Refractivity: 105.5276 cm^3
• Polarizability: 40.073433 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: UR6149000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 23/25-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H25ClN2OS

DETAILS

Sigma Aldrich - 46047

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

Toronto Research Chemicals - P991260

Pyridaben is a pyridazinone derivative used as an acaricide.

REFERENCES

• Wadleigh, R., et al.: J. Chem. Ecol.,14, 1279 (1988)
• Hirata, K., et al.: J. Pestic. Sci., 20, 177 (1988)
• Chen, F., et al.: J. Entomol. Sci., 42, 296 (1988)