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CAS 366807-79-6 2-ETHYNYL-1,3,5-TRIFLUORO-BENZENE molecular structure lightbox
CAS RN: 366807-79-6

2-ETHYNYL-1,3,5-TRIFLUORO-BENZENE

  • Product code: SSC-143884
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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 366807-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

366807-79-6 / 2-ethynyl-1,3,5-trifluorobenzene

Standard CAS: 366807-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
366807-79-6
Multi CAS
No
Molecular Formula
C8F3H3
Molecular Weight
156.100000
Exact Mass
156.018685
InChI
InChI=1S/C8H3F3/c1-2-6-7(10)3-5(9)4-8(6)11/h1,3-4H
InChIKey
NOPWUXRFETZTQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
34.25
TPSA
0.0000

LogP / Solubility

WLOGP
2.09
MLOGP
1.83
XLogP3
2.5
Consensus LogP
2.14
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.19

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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