CAS RN: 132734-54-4
3′-FLUORO-4′-METHOXY-2,2,2-TRIFLUOROACETOPHENONE
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.20260129 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS132734-54-4
- Purity/Analytical Methods: >99.0%
132734-54-4 / 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethanone
Basic Information
CAS
132734-54-4
Multi CAS
No
Molecular Formula
C9H6F4O2
Molecular Weight
222.140000
Exact Mass
222.030392
SMILES
COC1=C(C=C(C=C1)C(=O)C(F)(F)F)F
InChI
InChI=1S/C9H6F4O2/c1-15-7-3-2-5(4-6(7)10)8(14)9(11,12)13/h2-4H,1H3
InChIKey
KCKNISJJNZGMMP-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
2
Molar refractivity
43.34
TPSA
26.3
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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