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CAS 261763-13-7 3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID molecular structure lightbox
CAS RN: 261763-13-7

3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID

  • Product code: SSC-123221
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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: 10g
  • 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 261763-13-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry

261763-13-7 / 2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 261763-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261763-13-7
Multi CAS
No
Molecular Formula
C9H5CLF4O2
Molecular Weight
256.580000
Exact Mass
255.991420
InChI
InChI=1S/C9H5ClF4O2/c10-6-3-5(9(12,13)14)1-4(8(6)11)2-7(15)16/h1,3H,2H2,(H,15,16)
InChIKey
ORXABTQTILJYQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.75
TPSA
37.3

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.07

Drug-likeness / Medicinal Chemistry

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

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