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CAS 19846-21-0 2,4-Dichloroisophthalonitrile molecular structure lightbox
CAS RN: 19846-21-0

2,4-Dichloroisophthalonitrile

  • Product code: SSC-093501
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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: 1g
  • 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 19846-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

19846-21-0 / 2,4-dichlorobenzene-1,3-dicarbonitrile

Standard CAS: 19846-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19846-21-0
Multi CAS
No
Molecular Formula
C8H2Cl2N2
Molecular Weight
197.020000
Exact Mass
195.959504
SMILES
C1=CC(=C(C(=C1C#N)Cl)C#N)Cl
InChI
InChI=1S/C8H2Cl2N2/c9-7-2-1-5(3-11)8(10)6(7)4-12/h1-2H
InChIKey
YJVPZPBQQWYEQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
45.89
TPSA
47.58

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-1.98

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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