[email protected]
CAS 42580-42-7 2,5-Bis(trifluoromethyl)benzoic acid molecular structure lightbox
CAS RN: 42580-42-7

2,5-Bis(trifluoromethyl)benzoic acid

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250607 1g / 5g / 25g Confirm by inquiry Shandong 8-10 business days Inquiry
  • Product code: SSC-150906
GET A QUOTE
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: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 42580-42-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

42580-42-7 / 2,5-bis(trifluoromethyl)benzoic acid

Standard CAS: 42580-42-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42580-42-7
Multi CAS
Yes
Molecular Formula
C9F6H4O2
Molecular Weight
258.120000
Exact Mass
258.011548
InChI
InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)
InChIKey
PINBPLCVZSKLTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.41
TPSA
37.3

LogP / Solubility

WLOGP
3.42
MLOGP
3.02
XLogP3
3.2
Consensus LogP
3.21
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-1.86

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us