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CAS 344-47-8 1,1′-OXYBIS[4-NITRO-2-TRIFLUOROMETHYLBENZENE] molecular structure lightbox
CAS RN: 344-47-8

1,1′-OXYBIS[4-NITRO-2-TRIFLUOROMETHYLBENZENE]

  • Product code: SSC-140821
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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 344-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

344-47-8 / 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene

Standard CAS: 344-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
344-47-8
Multi CAS
No
Molecular Formula
C14F6H6N2O5
Molecular Weight
396.200000
Exact Mass
396.018090
InChI
InChI=1S/C14H6F6N2O5/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)27-12-4-2-8(22(25)26)6-10(12)14(18,19)20/h1-6H
InChIKey
TUQSSAYQECWEKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
76.27
TPSA
95.51

LogP / Solubility

WLOGP
5.33
MLOGP
4.72
XLogP3
4.9
Consensus LogP
4.98
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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