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CAS 50594-31-5 3,4-DICHLORO-6-NITROBENZOTRIFLUORIDE molecular structure lightbox
CAS RN: 50594-31-5

3,4-DICHLORO-6-NITROBENZOTRIFLUORIDE

  • Product code: SSC-157178
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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: 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 2
  • 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 50594-31-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 3 In Stock Beijing Inquiry
5g ≥98% 3 In Stock Shanghai Inquiry
10g ≥98% 0 Out of Stock Shanghai Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry

50594-31-5 / 1,2-dichloro-4-nitro-5-(trifluoromethyl)benzene

Standard CAS: 50594-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50594-31-5
Multi CAS
No
Molecular Formula
C7H2CL2F3NO2
Molecular Weight
259.990000
Exact Mass
258.941468
InChI
InChI=1S/C7H2Cl2F3NO2/c8-4-1-3(7(10,11)12)6(13(14)15)2-5(4)9/h1-2H
InChIKey
MMUARSWOJRDXBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.12
TPSA
43.14

LogP / Solubility

WLOGP
3.92
MLOGP
3.46
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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)
-1.52

Drug-likeness / Medicinal Chemistry

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

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