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CAS 58928-28-2 2-(TRIFLUOROMETHYL)PROPIONALDEHYDE molecular structure lightbox
CAS RN: 58928-28-2

2-(TRIFLUOROMETHYL)PROPIONALDEHYDE

  • Product code: SSC-167294
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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: 5g
  • Available purity: ≥95%
  • 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 58928-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

58928-28-2 / 3,3,3-trifluoro-2-methylpropanal

Standard CAS: 58928-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58928-28-2
Multi CAS
No
Molecular Formula
C4F3H5O
Molecular Weight
126.080000
Exact Mass
126.029249
InChI
InChI=1S/C4H5F3O/c1-3(2-8)4(5,6)7/h2-3H,1H3
InChIKey
QLHMHPBDSYKXRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
21.28
TPSA
17.07

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
1.3
Consensus LogP
1.3
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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