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CAS 21667-61-8 3-Fluorobenzoylacetonitrile molecular structure lightbox
CAS RN: 21667-61-8

3-Fluorobenzoylacetonitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250709 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-103967
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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: 10g, 0.1g, 0.25g, 1g, 5g, 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 1
  • 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 21667-61-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 2 In Stock Shenzhen Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

21667-61-8 / 3-(3-fluorophenyl)-3-oxopropanenitrile

Standard CAS: 21667-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21667-61-8
Multi CAS
No
Molecular Formula
C9H6FNO
Molecular Weight
163.150000
Exact Mass
163.043342
SMILES
C1=CC(=CC(=C1)F)C(=O)CC#N
InChI
InChI=1S/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey
UNGFCWRGMBVFAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.96
TPSA
40.86

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.7
Consensus LogP
1.77
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-2.35

Drug-likeness / Medicinal Chemistry

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

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