CAS RN: 238754-67-1
3-FLUORO-4-(TRIFLUOROMETHYL)PHENYLACETIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-116627
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
238754-67-1 / 2-[3-fluoro-4-(trifluoromethyl)phenyl]acetic acid
Basic Information
CAS
238754-67-1
Multi CAS
No
Molecular Formula
C9H6F4O2
Molecular Weight
222.140000
Exact Mass
222.030392
SMILES
C1=CC(=C(C=C1CC(=O)O)F)C(F)(F)F
InChI
InChI=1S/C9H6F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
ZFOWDXKJQNNLMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.74
TPSA
37.3
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.32
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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