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CAS 5580-83-6 2-BroMo-3,4,5,6-tetrafluoronitrobenzene molecular structure lightbox
CAS RN: 5580-83-6

2-BroMo-3,4,5,6-tetrafluoronitrobenzene

  • Product code: SSC-163762
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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 5580-83-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

5580-83-6 / 1-bromo-2,3,4,5-tetrafluoro-6-nitrobenzene

Standard CAS: 5580-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5580-83-6
Multi CAS
No
Molecular Formula
BC6NO2Rf4
Molecular Weight
273.970000
Exact Mass
272.904850
InChI
InChI=1S/C6BrF4NO2/c7-1-2(8)3(9)4(10)5(11)6(1)12(13)14
InChIKey
DPFGSQSFQOMGPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.63
TPSA
43.14

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.8
Consensus LogP
2.76
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.32

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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