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CAS 53458-16-5 4,4′-DIFLUOROBENZOIN molecular structure lightbox
CAS RN: 53458-16-5

4,4′-DIFLUOROBENZOIN

  • Product code: SSC-160800
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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
  • Available purity: ＞97%
  • 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 53458-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

53458-16-5 / 1,2-bis(4-fluorophenyl)-2-hydroxyethanone

Standard CAS: 53458-16-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53458-16-5
Multi CAS
Yes
Molecular Formula
C14F2H10O2
Molecular Weight
248.220000
Exact Mass
248.064886
InChI
InChI=1S/C14H10F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H
InChIKey
VGZHWXAFILGMSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.09
TPSA
37.3

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.3
Consensus LogP
2.57
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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