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CAS 109292-88-8 5-chloroisophthalonitrile molecular structure lightbox
CAS RN: 109292-88-8

5-chloroisophthalonitrile

  • Product code: SSC-010527
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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: ≥95%
  • 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 109292-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

109292-88-8 / 5-chlorobenzene-1,3-dicarbonitrile

5-Chloroisophthalonitrile | 5-CHLOROBENZENE-1,3-DICARBONITRILE | MFCD27959539

Standard CAS: 109292-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109292-88-8
Multi CAS
No
Molecular Formula
C8H3ClN2
Molecular Weight
162.570000
Exact Mass
161.998476
SMILES
C1=C(C=C(C=C1C#N)Cl)C#N
InChI
InChI=1S/C8H3ClN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H
InChIKey
ZHOVALSFPCDZLE-UHFFFAOYSA-N
Synonyms
5-Chloroisophthalonitrile 5-CHLOROBENZENE-1,3-DICARBONITRILE MFCD27959539 1,3-Benzenedicarbonitrile, 5-chloro- 3-chloroisophthalonitrile

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
40.88
TPSA
47.58

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.23

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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