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CAS 802-93-7 1,3-Bis(hexafluoro-α-hydroxyisopropyl)benzene molecular structure lightbox
CAS RN: 802-93-7

1,3-Bis(hexafluoro-α-hydroxyisopropyl)benzene

  • Product code: SSC-189150
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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 802-93-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

802-93-7 / 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol

Standard CAS: 802-93-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
802-93-7
Multi CAS
Yes
Molecular Formula
C12F12H6O2
Molecular Weight
410.150000
Exact Mass
410.017617
InChI
InChI=1S/C12H6F12O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24/h1-4,25-26H
InChIKey
PGUIOHNOYADLMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.46
TPSA
40.46

LogP / Solubility

WLOGP
4.31
MLOGP
3.82
XLogP3
4.6
Consensus LogP
4.24
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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