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CAS 86520-34-5 1-(4-Chloro-2-trifluoromethyl-phenyl)-ethanone molecular structure lightbox
CAS RN: 86520-34-5

1-(4-Chloro-2-trifluoromethyl-phenyl)-ethanone

  • Product code: SSC-195660
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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 86520-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

86520-34-5 / 1-[4-chloro-2-(trifluoromethyl)phenyl]ethanone

Standard CAS: 86520-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86520-34-5
Multi CAS
No
Molecular Formula
C9H6CLF3O
Molecular Weight
222.590000
Exact Mass
222.005927
InChI
InChI=1S/C9H6ClF3O/c1-5(14)7-3-2-6(10)4-8(7)9(11,12)13/h2-4H,1H3
InChIKey
IHLRCUCLAZYKCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.46
TPSA
17.07

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.1
Consensus LogP
3.27
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-1.55

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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