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CAS 71027-02-6 4,4,4-TRIFLUOROCROTONIC ACID molecular structure lightbox
CAS RN: 71027-02-6

4,4,4-TRIFLUOROCROTONIC ACID

  • Product code: SSC-180709
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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 71027-02-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry

71027-02-6 / 4,4,4-trifluorobut-2-enoic acid

Standard CAS: 71027-02-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71027-02-6
Multi CAS
Yes
Molecular Formula
C4F3H3O2
Molecular Weight
140.060000
Exact Mass
140.008514
InChI
InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+
InChIKey
QZBAYURFHCTXOJ-OWOJBTEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.83
TPSA
37.3

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
1.1
Consensus LogP
1.11
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-2.73

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
1.5

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