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CAS 1211530-22-1 2-Fluoro-6-(trifluoromethoxy)benzoic acid molecular structure lightbox
CAS RN: 1211530-22-1

2-Fluoro-6-(trifluoromethoxy)benzoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250510 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-022647
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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 1211530-22-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1211530-22-1 / 2-fluoro-6-(trifluoromethoxy)benzoic acid

2-fluoro-6-(trifluoromethoxy)benzoic acid | MFCD22551466 | SCHEMBL23833396

Standard CAS: 1211530-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211530-22-1
Multi CAS
No
Molecular Formula
C8H4F4O3
Molecular Weight
224.110000
Exact Mass
224.009657
SMILES
C1=CC(=C(C(=C1)F)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C8H4F4O3/c9-4-2-1-3-5(6(4)7(13)14)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey
XXDXQIDMSUKZAZ-UHFFFAOYSA-N
Synonyms
2-fluoro-6-(trifluoromethoxy)benzoic acid MFCD22551466 SCHEMBL23833396 TQR1325 DTXSID701269880

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.04
TPSA
46.53

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
2.7
Consensus LogP
2.42
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.37

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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