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CAS 959749-82-7 5-Chloro-2-(trifluoromethoxy)benzoic acid molecular structure lightbox
CAS RN: 959749-82-7

5-Chloro-2-(trifluoromethoxy)benzoic acid

  • Product code: SSC-211728
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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 959749-82-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

959749-82-7 / 5-chloro-2-(trifluoromethoxy)benzoic acid

Standard CAS: 959749-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
959749-82-7
Multi CAS
No
Molecular Formula
C8H4CLF3O3
Molecular Weight
240.560000
Exact Mass
239.980106
InChI
InChI=1S/C8H4ClF3O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey
MXQBGMLCAJITNV-UHFFFAOYSA-N

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
45.09
TPSA
46.53

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
3.4
Consensus LogP
2.98
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.1

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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