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CAS 773108-93-3 4-CHLORO-3,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 773108-93-3

4-CHLORO-3,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-186814
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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: 0.25g
  • 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 773108-93-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

773108-93-3 / 4-chloro-3,5-bis(trifluoromethyl)benzoic acid

Standard CAS: 773108-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
773108-93-3
Multi CAS
No
Molecular Formula
C9H3CLF6O2
Molecular Weight
292.560000
Exact Mass
291.972576
InChI
InChI=1S/C9H3ClF6O2/c10-6-4(8(11,12)13)1-3(7(17)18)2-5(6)9(14,15)16/h1-2H,(H,17,18)
InChIKey
IHSOZOKVWIJDQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.42
TPSA
37.3

LogP / Solubility

WLOGP
4.08
MLOGP
3.6
XLogP3
3.8
Consensus LogP
3.83
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

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

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