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CAS 21667-62-9 (3-Chlorobenzoyl)acetonitrile molecular structure lightbox
CAS RN: 21667-62-9

(3-Chlorobenzoyl)acetonitrile

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260521 100g Out of stock Inquiry
Batchno.20250630 10g In stock Inquiry
Batchno.20260326 1g In stock Inquiry
Batchno.20250512 25g In stock Inquiry
Batchno.20260305 5g In stock Inquiry
  • Product code: SSC-103968
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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: ≥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 21667-62-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shenzhen Inquiry

21667-62-9 / 3-(3-chlorophenyl)-3-oxopropanenitrile

Standard CAS: 21667-62-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21667-62-9
Multi CAS
No
Molecular Formula
C9H6ClNO
Molecular Weight
179.600000
Exact Mass
179.013792
SMILES
C1=CC(=CC(=C1)Cl)C(=O)CC#N
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey
IUDFNNHFARLIPF-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
46.01
TPSA
40.86

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.33
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.09

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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