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CAS 485318-76-1 2,4,5-trifluoro-3-broMonitrobenzene molecular structure lightbox
CAS RN: 485318-76-1

2,4,5-trifluoro-3-broMonitrobenzene

  • Product code: SSC-155263
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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 485318-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

485318-76-1 / 3-bromo-1,2,4-trifluoro-5-nitrobenzene

Standard CAS: 485318-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
485318-76-1
Multi CAS
No
Molecular Formula
BC6HNO2Rf3
Molecular Weight
255.980000
Exact Mass
254.914280
InChI
InChI=1S/C6HBrF3NO2/c7-4-5(9)2(8)1-3(6(4)10)11(12)13/h1H
InChIKey
ZNDHZMPQFZGUPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.67
TPSA
43.14

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.7
Consensus LogP
2.64
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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