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CAS 54507-44-7 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID molecular structure lightbox
CAS RN: 54507-44-7

2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID

Product Availability

Choose a grade to view its available package options.

6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250110 100g In stock Shanghai Inquiry
Batchno.20251113 1g In stock Shanghai Inquiry
Batchno.20260511 1g / 5g / 25g Out of stock 8-10 business days Inquiry
Batchno.20251130 250mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260604 25g In stock Shanghai Inquiry
Batchno.20260213 5g In stock Shanghai Inquiry
  • Product code: SSC-162197
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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: ≥97%
  • 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 54507-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

54507-44-7 / 2-iodo-4-(trifluoromethyl)benzoic acid

Standard CAS: 54507-44-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54507-44-7
Multi CAS
No
Molecular Formula
C8F3H4IO2
Molecular Weight
316.020000
Exact Mass
315.920810
InChI
InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)
InChIKey
WCLYLTXCKMZNOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.12
TPSA
37.3

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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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