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CAS 583-02-8 Ethyl 4-(Trifluoromethyl)benzoate molecular structure lightbox
CAS RN: 583-02-8

Ethyl 4-(Trifluoromethyl)benzoate

  • Product code: SSC-166521
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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: 100g
  • 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 583-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

583-02-8 / ethyl 4-(trifluoromethyl)benzoate

Standard CAS: 583-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
583-02-8
Multi CAS
Yes
Molecular Formula
C10F3H9O2
Molecular Weight
218.170000
Exact Mass
218.055464
InChI
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
InChIKey
ZQDADDSPMCHZPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.4
TPSA
26.3

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
3.5
Consensus LogP
2.97
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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

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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