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CAS 321-31-3 3′-CHLORO-2,2,2-TRIFLUOROACETOPHENONE molecular structure lightbox
CAS RN: 321-31-3

3′-CHLORO-2,2,2-TRIFLUOROACETOPHENONE

  • Product code: SSC-137591
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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: ≥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 321-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

321-31-3 / 1-(3-chlorophenyl)-2,2,2-trifluoroethanone

Standard CAS: 321-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
321-31-3
Multi CAS
No
Molecular Formula
C8H4CLF3O
Molecular Weight
208.560000
Exact Mass
207.990277
InChI
InChI=1S/C8H4ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
InChIKey
KYFMLRJTDPGABF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.84
TPSA
17.07

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3.6
Consensus LogP
3.13
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-1.8

Drug-likeness / Medicinal Chemistry

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

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