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CAS 81972-27-2 3-(trichlorovinyl)anilinium chloride molecular structure lightbox
CAS RN: 81972-27-2

3-(trichlorovinyl)anilinium chloride

  • Product code: SSC-190221
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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 81972-27-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

81972-27-2 / [3-(1,2,2-trichloroethenyl)phenyl]azanium chloride

Standard CAS: 81972-27-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81972-27-2
Multi CAS
Yes
Molecular Formula
C8H7CL4N
Molecular Weight
259.000000
Exact Mass
258.930310
InChI
InChI=1S/C8H6Cl3N.ClH/c9-7(8(10)11)5-2-1-3-6(12)4-5;/h1-4H,12H2;1H
InChIKey
RXKNTFGQXQGYDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.47
TPSA
27.64

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.08
XLogP3
-0.09
Consensus LogP
-0.09
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-4.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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