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CAS 2698-41-1 [(2-Chlorophenyl)methylene]malononitrile molecular structure lightbox
CAS RN: 2698-41-1

[(2-Chlorophenyl)methylene]malononitrile

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250223 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250819 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: SSC-125495
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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 2698-41-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

2698-41-1 / 2-[(2-chlorophenyl)methylidene]propanedinitrile

Standard CAS: 2698-41-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2698-41-1
Multi CAS
No
Molecular Formula
C10H5ClN2
Molecular Weight
188.610000
Exact Mass
188.014126
SMILES
C1=CC=C(C(=C1)C=C(C#N)C#N)Cl
InChI
InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
InChIKey
JJNZXLAFIPKXIG-UHFFFAOYSA-N

Physical Properties

Melting Point
203 °F (NTP, 1992) 95-96 °C 93-96 °C 203-205 °F
Boiling Point
590 to 599 °F at 760 mmHg (NTP, 1992) 310-315 °C 590-599 °F
Physical Description
O-chlorobenzylidene malononitrile appears as a chemical warfare tear gas agent. White crystalline solid or light beige powder. Odor of pepper. (NTP, 1992) White crystalline solid with a pepper-like odor; [NIOSH] WHITE CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR. White crystalline solid with a pepper-like odor.
Appearance
White crystalline solid
State
Gas

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.66
TPSA
47.58

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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