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CAS 70028-88-5 3,4,5-TRIFLUOROBENZOPHENONE molecular structure lightbox
CAS RN: 70028-88-5

3,4,5-TRIFLUOROBENZOPHENONE

  • Product code: SSC-179823
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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: 5g
  • Available purity: ≥95%
  • 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 70028-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

70028-88-5 / phenyl-(3,4,5-trifluorophenyl)methanone

Standard CAS: 70028-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70028-88-5
Multi CAS
No
Molecular Formula
C13F3H7O
Molecular Weight
236.190000
Exact Mass
236.044899
InChI
InChI=1S/C13H7F3O/c14-10-6-9(7-11(15)12(10)16)13(17)8-4-2-1-3-5-8/h1-7H
InChIKey
BTQOMZVQASIULU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.19
TPSA
17.07

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
3.6
Consensus LogP
3.29
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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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