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CAS 220227-93-0 2′-(Trifluoromethoxy)acetophenone molecular structure lightbox
CAS RN: 220227-93-0

2′-(Trifluoromethoxy)acetophenone

  • Product code: SSC-105940
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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, 5g, 10g, 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 220227-93-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry
10g ≥98% 0 Out of Stock Shanghai Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry

220227-93-0 / 1-[2-(trifluoromethoxy)phenyl]ethanone

Standard CAS: 220227-93-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220227-93-0
Multi CAS
No
Molecular Formula
C9H7F3O2
Molecular Weight
204.150000
Exact Mass
204.039814
SMILES
CC(=O)C1=CC=CC=C1OC(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-6(13)7-4-2-3-5-8(7)14-9(10,11)12/h2-5H,1H3
InChIKey
XTXSTESGCXKUIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.13
TPSA
26.3

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
3
Consensus LogP
2.75
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-1.99

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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