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CAS 5216-22-8 2,3,5,6-TETRAFLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 5216-22-8

2,3,5,6-TETRAFLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-159247
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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: ≥96%
  • 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 5216-22-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥96% 0 Out of Stock Hong Kong Inquiry

5216-22-8 / 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid

Standard CAS: 5216-22-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5216-22-8
Multi CAS
Yes
Molecular Formula
C8F7HO2
Molecular Weight
262.080000
Exact Mass
261.986476
InChI
InChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)
InChIKey
VSDRQVXQXFLZEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.24
TPSA
37.3

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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