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CAS 39226-97-6 2-CHLORO-3-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 39226-97-6

2-CHLORO-3-(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-146904
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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: 25g
  • 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 39226-97-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

39226-97-6 / 2-chloro-3-(trifluoromethyl)benzoic acid

Standard CAS: 39226-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39226-97-6
Multi CAS
No
Molecular Formula
C8H4CLF3O2
Molecular Weight
224.560000
Exact Mass
223.985192
InChI
InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
AXOAWWUSRZCGKS-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
43.41
TPSA
37.3

LogP / Solubility

WLOGP
3.06
MLOGP
2.69
XLogP3
3
Consensus LogP
2.92
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.92

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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