CAS RN: 299-84-3

Fenchlorphos solution, 100μg/m, U=6~2% in acetone

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299-84-3 / dimethoxy-sulfanylidene-(2,4,5-trichlorophenoxy)-lambda5-phosphane

Standard CAS: 299-84-3 Multi CAS: No

Basic Information

CAS
299-84-3
Multi CAS
No
Molecular Formula
C8H8CL3O3PS
Molecular Weight
321.500000
Exact Mass
319.899735
InChI
InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
InChIKey
JHJOOSLFWRRSGU-UHFFFAOYSA-N

Physical Properties

Melting Point
106 °F (NIOSH, 2024) 41 °C 106 °F
Boiling Point
Decomposes (NIOSH, 2024) 97 °C @ 0.013 mbar BP: decomposes. decomposes Decomposes
Density
1.49 at 77 °F (NIOSH, 2024) - Denser than water; will sink 1.485 @ 25 °C/4 °C Relative density (water = 1): 1.48 1.49 at 77 °F (77 °F): 1.49
Physical Description
Ronnel is a white to light-tan crystalline solid. Mp: 41 °C, Density :1.49 g cm-3 at 25 °C. Biocidal (toxic to all animal life in differing degrees) by its action as a cholinesterase inhibitor. Used as an insecticide. Degrades readily in the environment by hydrolysis and oxidation. White to light-tan, crystalline solid. [insecticide] [Note: A liquid above 106 degrees F.]; [NIOSH] WHITE POWDER. White to light-tan, crystalline solid. White to light-tan, crystalline solid. [insecticide] [Note: A liquid above 106 °F.]
Appearance
COLORLESS CRYSTALS WHITE CRYSTALLINE POWDER WHITE TO LIGHT TAN CRYSTALLINE SOLID Powder or granules White to light tan, crystalline solid [Note: A liquid above 106 degrees F].
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
70.4
TPSA
27.69

LogP / Solubility

WLOGP
4.54
MLOGP
4.01
XLogP3
5.1
Consensus LogP
4.55
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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