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CAS 21423-84-7 2-CHLORO-4-METHYLBENZONITRILE molecular structure lightbox
CAS RN: 21423-84-7

2-CHLORO-4-METHYLBENZONITRILE

  • Product code: SSC-102696
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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: 25g
  • 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 21423-84-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

21423-84-7 / 2-chloro-4-methylbenzonitrile

Standard CAS: 21423-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21423-84-7
Multi CAS
No
Molecular Formula
C8H6ClN
Molecular Weight
151.590000
Exact Mass
151.018877
SMILES
CC1=CC(=C(C=C1)C#N)Cl
InChI
InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
InChIKey
LKWQNMIDLFGETG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
40.9
TPSA
23.79

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-1.86

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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