![CAS 78725-46-9 3-[3-(TRIFLUOROMETHYL)PHENOXY]BENZALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/78725-46-9.gif)
CAS RN: 78725-46-9
3-[3-(TRIFLUOROMETHYL)PHENOXY]BENZALDEHYDE
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: SSC-188052
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
78725-46-9 / 3-[3-(trifluoromethyl)phenoxy]benzaldehyde
Basic Information
CAS
78725-46-9
Multi CAS
No
Molecular Formula
C14F3H9O2
Molecular Weight
266.210000
Exact Mass
266.055464
InChI
InChI=1S/C14H9F3O2/c15-14(16,17)11-4-2-6-13(8-11)19-12-5-1-3-10(7-12)9-18/h1-9H
InChIKey
RPORRWJOHNQOHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
63.35
TPSA
26.3
LogP / Solubility
WLOGP
4.31
MLOGP
3.8
XLogP3
4
Consensus LogP
4.04
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28
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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