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CAS 216144-70-6 5-Fluoro-2-(trifluoromethyl)benzoyl Chloride molecular structure lightbox
CAS RN: 216144-70-6

5-Fluoro-2-(trifluoromethyl)benzoyl Chloride

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-103585
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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: 100g
  • 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 216144-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

216144-70-6 / 5-fluoro-2-(trifluoromethyl)benzoyl chloride

Standard CAS: 216144-70-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216144-70-6
Multi CAS
No
Molecular Formula
C8H3ClF4O
Molecular Weight
226.550000
Exact Mass
225.980855
SMILES
C1=CC(=C(C=C1F)C(=O)Cl)C(F)(F)F
InChI
InChI=1S/C8H3ClF4O/c9-7(14)5-3-4(10)1-2-6(5)8(11,12)13/h1-3H
InChIKey
VHTVVTDYYXQDHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.59
TPSA
17.07

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-1.81

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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