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CAS 654-53-5 2,3,4,5-Tetrafluorobenzotrifluoride molecular structure lightbox
CAS RN: 654-53-5

2,3,4,5-Tetrafluorobenzotrifluoride

  • Product code: SSC-175055
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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: 25g
  • 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 654-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

654-53-5 / 1,2,3,4-tetrafluoro-5-(trifluoromethyl)benzene

Standard CAS: 654-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
654-53-5
Multi CAS
No
Molecular Formula
C7F7H
Molecular Weight
218.070000
Exact Mass
217.996647
InChI
InChI=1S/C7HF7/c8-3-1-2(7(12,13)14)4(9)6(11)5(3)10/h1H
InChIKey
ZWVOHERGWLDGFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
7
Molar refractivity
31.28
TPSA
0.0000

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
3.2
Consensus LogP
3.11
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.73

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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