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CAS 1394130-47-2 4-Bromo-3,6-difluoro-2-nitrophenol molecular structure lightbox
CAS RN: 1394130-47-2

4-Bromo-3,6-difluoro-2-nitrophenol

  • Product code: SSC-050046
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1394130-47-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1394130-47-2 / 4-bromo-3,6-difluoro-2-nitrophenol

Standard CAS: 1394130-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394130-47-2
Multi CAS
No
Molecular Formula
C6H2BrF2NO3
Molecular Weight
253.990000
Exact Mass
252.918610
SMILES
C1=C(C(=C(C(=C1Br)F)[N+](=O)[O-])O)F
InChI
InChI=1S/C6H2BrF2NO3/c7-2-1-3(8)6(11)5(4(2)9)10(12)13/h1,11H
InChIKey
CBHYBKFWYLJZJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.38
TPSA
63.37

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.61

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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