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CAS 400-04-4 1,2,4-trichloro-5-fluorobenzene molecular structure lightbox
CAS RN: 400-04-4

1,2,4-trichloro-5-fluorobenzene

  • Product code: SSC-147842
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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 400-04-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

400-04-4 / 1,2,4-trichloro-5-fluorobenzene

Standard CAS: 400-04-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400-04-4
Multi CAS
Yes
Molecular Formula
C6H2CL3F
Molecular Weight
199.400000
Exact Mass
197.920611
InChI
InChI=1S/C6H2Cl3F/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
InChIKey
BPLBJDXWALACBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
41.43
TPSA
0.0000

LogP / Solubility

WLOGP
3.79
MLOGP
3.33
XLogP3
3.9
Consensus LogP
3.67
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25

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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