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CAS 69226-41-1 Sodium 3-trifluoromethylbenzoate molecular structure lightbox
CAS RN: 69226-41-1

Sodium 3-trifluoromethylbenzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250807 5g / 25g / 100g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-178851
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 69226-41-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry

69226-41-1 / sodium 3-(trifluoromethyl)benzoate

Standard CAS: 69226-41-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69226-41-1
Multi CAS
Yes
Molecular Formula
C8H4F3NAO2
Molecular Weight
212.100000
Exact Mass
212.006108
InChI
InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);/q;+1/p-1
InChIKey
FETAXBXCYXFUNC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
35.77
TPSA
40.13

LogP / Solubility

WLOGP
-1.93
MLOGP
-1.69
XLogP3
-1.93
Consensus LogP
-1.85
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
0.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.44
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.38

Drug-likeness / Medicinal Chemistry

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

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