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CAS 1092460-83-7 2-Trifluoromethoxy-5-fluorobenzoic acid molecular structure lightbox
CAS RN: 1092460-83-7

2-Trifluoromethoxy-5-fluorobenzoic acid

  • Product code: SSC-010454
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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: 1g
  • 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 1092460-83-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1092460-83-7 / 5-fluoro-2-(trifluoromethoxy)benzoic acid

3-Fluoro-4-(trifluoromethoxy)benzoic acid | DTXSID30382604 | RefChem:279402

Standard CAS: 1092460-83-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092460-83-7
Multi CAS
Yes
Molecular Formula
C8H4F4O3
Molecular Weight
224.110000
Exact Mass
224.009657
SMILES
C1=CC(=C(C=C1F)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C8H4F4O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey
JRQMLAPRSGFPRF-UHFFFAOYSA-N
Synonyms
3-Fluoro-4-(trifluoromethoxy)benzoic acid DTXSID30382604 RefChem:279402 DTXCID60333629 630-100-5

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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