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CAS 51-39-8 3,4,5-TRICHLORO-BENZOICACID molecular structure lightbox
CAS RN: 51-39-8

3,4,5-TRICHLORO-BENZOICACID

  • Product code: SSC-157755
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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: 5g, 0.25g, 1g, 0.1g
  • Available purity: ≥97%
  • 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 51-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 3 In Stock Hong Kong Inquiry
0.25g ≥97% 1 In Stock Shenzhen Inquiry
1g ≥97% 1 In Stock Shenzhen Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry

51-39-8 / 3,4,5-trichlorobenzoic acid

Standard CAS: 51-39-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51-39-8
Multi CAS
Yes
Molecular Formula
C7H3CL3O2
Molecular Weight
225.500000
Exact Mass
223.919862
InChI
InChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKey
ICUICNRYLHKQGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.43
TPSA
37.3

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.6
Consensus LogP
3.3
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-1.72

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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