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CAS 117528-58-2 2,4-dichloro-3-cyano-5-fluorobenzoic acid molecular structure lightbox
CAS RN: 117528-58-2

2,4-dichloro-3-cyano-5-fluorobenzoic acid

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251025 100mg In stock Inquiry
Batchno.20250112 1g In stock Inquiry
Batchno.20250315 250mg In stock Inquiry
Batchno.20250319 5g Out of stock Inquiry
  • Product code: SSC-017390
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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: ＞97%
  • 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 117528-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

117528-58-2 / 2,4-dichloro-3-cyano-5-fluorobenzoic acid

2,4-Dichloro-3-cyano-5-fluorobenzoic acid | 3-cyano-2,4-dichloro-5-fluorobenzoic acid | MFCD18801150

Standard CAS: 117528-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117528-58-2
Multi CAS
No
Molecular Formula
C8H2Cl2FNO2
Molecular Weight
234.010000
Exact Mass
232.944662
SMILES
C1=C(C(=C(C(=C1F)Cl)C#N)Cl)C(=O)O
InChI
InChI=1S/C8H2Cl2FNO2/c9-6-3(8(13)14)1-5(11)7(10)4(6)2-12/h1H,(H,13,14)
InChIKey
PAJAHSZQWFSIFX-UHFFFAOYSA-N
Synonyms
2,4-Dichloro-3-cyano-5-fluorobenzoic acid 3-cyano-2,4-dichloro-5-fluorobenzoic acid MFCD18801150 C8H2Cl2FNO2 2,4-dichloro-3-cyano-5-fluoro-benzoic Acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.09
TPSA
61.09

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.23

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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