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CAS 25753-26-8 2,4,6-TRIS(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 25753-26-8

2,4,6-TRIS(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-122247
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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: 0.25g
  • 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 25753-26-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

25753-26-8 / 2,4,6-tris(trifluoromethyl)benzoic acid

Standard CAS: 25753-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25753-26-8
Multi CAS
No
Molecular Formula
C10H3F9O2
Molecular Weight
326.110000
Exact Mass
325.998933
SMILES
C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H3F9O2/c11-8(12,13)3-1-4(9(14,15)16)6(7(20)21)5(2-3)10(17,18)19/h1-2H,(H,20,21)
InChIKey
AQXAOQFYVRCSBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.41
TPSA
37.3

LogP / Solubility

WLOGP
4.44
MLOGP
3.92
XLogP3
4.1
Consensus LogP
4.15
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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