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CAS 40018-25-5 (2-Chlorobenzoyl)acetonitrile molecular structure lightbox
CAS RN: 40018-25-5

(2-Chlorobenzoyl)acetonitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251007 100g In stock Inquiry
Batchno.20251231 1g In stock Inquiry
Batchno.20250416 25g In stock Inquiry
Batchno.20250522 5g In stock Inquiry
  • Product code: SSC-147891
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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, 25g, 1g, 10g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 40018-25-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 4 In Stock Shenzhen Inquiry
25g >97% 4 In Stock Shenzhen Inquiry
1g >97% 3 In Stock Shanghai Inquiry
10g >97% 2 In Stock Beijing Inquiry
100g >97% 0 Out of Stock Shanghai Inquiry

40018-25-5 / 3-(3-chlorophenyl)-3-oxopropanenitrile

Standard CAS: 40018-25-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40018-25-5
Multi CAS
Yes
Molecular Formula
C9H6CLNO
Molecular Weight
179.600000
Exact Mass
179.013792
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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