CAS RN: 24821-22-5
2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-119926
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: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
24821-22-5 / 2,6-bis(trifluoromethyl)benzoic acid
Basic Information
CAS
24821-22-5
Multi CAS
No
Molecular Formula
C9H4F6O2
Molecular Weight
258.120000
Exact Mass
258.011548
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)
InChIKey
XZNLSDPNMNWCRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.41
TPSA
37.3
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
3.2
Consensus LogP
3.21
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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