CAS 141517-21-7 Trifloxystrobin molecular structure

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CAS RN: 141517-21-7

Trifloxystrobin

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Batchno.20260116	100g	In stock	Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu	Inquiry
Batchno.20250804	1g	In stock	Shanghai, Shenzhen, Tianjin	Inquiry
Batchno.20251109	25g	In stock	Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu	Inquiry
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Product code: starshine_CAS141517-21-7
Purity/Analytical Methods: >99.0%

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141517-21-7 / methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

Standard CAS: 141517-21-7 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

141517-21-7

Multi CAS

Molecular Formula

C20H19F3N2O4

Molecular Weight

408.400000

Exact Mass

408.129692

SMILES

C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+

InChIKey

ONCZDRURRATYFI-TVJDWZFNSA-N

Physical Properties

Melting Point

72.9 °C

Boiling Point

approximately 312 °C

Density

1.36 g/mL at 21 °C

Physical Description

White odorless solid; [Merck Index]

Appearance

White powder

State

Solid

Storage Conditions

Store in a cool, dry place and in such a manner as to prevent cross contamination with other pesticides, fertilizers, food, and feed. Store in original container and out of the reach of children, preferably in a locked storage area. Store in a well-ventilated, secure area out of reach of children and domestic animals. Do not eat, drink, smoke, or apply cosmetics; wash thoroughly after handling.

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.25

Rotatable bonds

H-bond acceptors

Molar refractivity

100.45

TPSA

69.48

LogP / Solubility

WLOGP

4.17

MLOGP

3.69

XLogP3

4.9

Consensus LogP

4.25

Log S (ESOL)

-4.84

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.92

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-6.62

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.25

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Irritant Environmental Hazard Health Hazard

Signal

Warning

GHS Hazard Statements

H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H362: May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H317 (99.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statement Codes

P203, P260, P261, P263, P264, P270, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, and P501 P260, P261, P272, P273, P280, P302+P352, P319, P321, P333+P317, P362+P364, P391, and P501 P260, P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, and P501 P261, P271, P272, P273, P280, P302+P352, P304+P340, P317, P321, P333+P317, P362+P364, P391, and P501