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CAS 326-91-0 4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione molecular structure lightbox
CAS RN: 326-91-0

4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250224 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251129 5g / 25g / 100g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: SSC-138226
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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: 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • 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 326-91-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
10g ≥98% 0 Out of Stock Hong Kong Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry
100g ≥98% 0 Out of Stock Hong Kong Inquiry

326-91-0 / 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

Standard CAS: 326-91-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
326-91-0
Multi CAS
Yes
Molecular Formula
C8F3H5O2S
Molecular Weight
222.190000
Exact Mass
221.996235
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKey
TXBBUSUXYMIVOS-UHFFFAOYSA-N

Physical Properties

Boiling Point
96-98 °C at 8.00E+00 mm Hg
Physical Description
A yellow-tan solid with a weak odor
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
44.33
TPSA
34.14

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

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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