CAS RN: 1261822-56-3
2-Chloro-6-(Trifluoromethoxy)Benzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250204 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1261822-56-3
- Purity/Analytical Methods: >99.0%
1261822-56-3 / 2-chloro-6-(trifluoromethoxy)benzaldehyde
Basic Information
CAS
1261822-56-3
Multi CAS
No
Molecular Formula
C8H4ClF3O2
Molecular Weight
224.560000
Exact Mass
223.985192
SMILES
C1=CC(=C(C(=C1)Cl)C=O)OC(F)(F)F
InChI
InChI=1S/C8H4ClF3O2/c9-6-2-1-3-7(5(6)4-13)14-8(10,11)12/h1-4H
InChIKey
XDWIHHNSNNHPCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.52
TPSA
26.3
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.2
Consensus LogP
2.98
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-1.92
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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