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CAS 2921-88-2 Chlorpyrifos solution, 10μg/mL, u=6～3% in acetone molecular structure lightbox
CAS RN: 2921-88-2

Chlorpyrifos solution, 10μg/mL, u=6～3% in acetone

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  • Product code: LINC805098
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2921-88-2 / diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-lambda5-phosphane

Standard CAS: 2921-88-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2921-88-2
Multi CAS
Yes
Molecular Formula
C9H11CL3NO3PS
Molecular Weight
350.600000
Exact Mass
348.926284
InChI
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
InChIKey
SBPBAQFWLVIOKP-UHFFFAOYSA-N

Physical Properties

Melting Point
108 to 110 °F (NTP, 1992) 41-42 °C 42 °C 108 °F
Boiling Point
320 °F at 760 mmHg (Decomposes) (NIOSH, 2024) 320 °F (decomp) No boiling point at normal pressure; decomposes at 160 °C 320 °F (decomposes) 320 °F (Decomposes)
Density
1.4 (Liquid at 110 °F) (NIOSH, 2024) - Denser than water; will sink 1.44 at 20 °C 1.4 g/cm³ 1.40 (liquid at 110 °F) 1.40 (Liquid at 110 °F)
Physical Description
Chlorpyrifos is a white crystalline or irregularly flaked solid. It has a very faint mercaptan-type odor. It is not soluble in water. It can cause slight irritation to the eye and skin. Colorless to white, crystalline solid with a mild, mercaptan-like odor. [pesticide] [NIOSH] Solid COLOURLESS-TO-WHITE CRYSTALS WITH CHARACTERISTIC ODOUR. Colorless to white, crystalline solid with a mild, mercaptan-like odor.
Appearance
White granular crystals Colorless crystals Colorless to white crystalline solid [Note: Commercial formulations may be combined with combustible liquids.]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
77.43
TPSA
40.58

LogP / Solubility

WLOGP
4.72
MLOGP
4.17
XLogP3
5.3
Consensus LogP
4.73
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
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
Yes
Log Kp (skin permeation)
-1.51

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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