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CAS 71026-98-7 2-Bromo-3,3,3-trifluoropropanoicacid molecular structure lightbox
CAS RN: 71026-98-7

2-Bromo-3,3,3-trifluoropropanoicacid

  • Product code: SSC-180708
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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: 1g
  • 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 71026-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

71026-98-7 / 2-bromo-3,3,3-trifluoropropanoic acid

Standard CAS: 71026-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71026-98-7
Multi CAS
No
Molecular Formula
BC3H2O2Rf3
Molecular Weight
206.950000
Exact Mass
205.919030
InChI
InChI=1S/C3H2BrF3O2/c4-1(2(8)9)3(5,6)7/h1H,(H,8,9)
InChIKey
GIGHXKRXTYSIQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
26.41
TPSA
37.3

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.7
Consensus LogP
1.44
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.99

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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