CAS RN: 261763-02-4
3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZALDEHYDE
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-123217
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
261763-02-4 / 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
Basic Information
CAS
261763-02-4
Multi CAS
No
Molecular Formula
C8H3ClF4O
Molecular Weight
226.550000
Exact Mass
225.980855
SMILES
C1=C(C=C(C(=C1C=O)F)Cl)C(F)(F)F
InChI
InChI=1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
InChIKey
MSZTVIFIFJCNRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.8
TPSA
17.07
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3
Consensus LogP
3.08
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-1.75
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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