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CAS 26238-14-2 5-(trifluoromethyl)isobenzofuran-1,3-dione molecular structure lightbox
CAS RN: 26238-14-2

5-(trifluoromethyl)isobenzofuran-1,3-dione

  • Product code: SSC-123487
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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: 1g
  • 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 26238-14-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

26238-14-2 / 5-(trifluoromethyl)-2-benzofuran-1,3-dione

Standard CAS: 26238-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26238-14-2
Multi CAS
No
Molecular Formula
C9H3F3O3
Molecular Weight
216.110000
Exact Mass
216.003428
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=O)OC2=O
InChI
InChI=1S/C9H3F3O3/c10-9(11,12)4-1-2-5-6(3-4)8(14)15-7(5)13/h1-3H
InChIKey
AKAAHMXNWDUFTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
41.19
TPSA
43.37

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.61

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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