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CAS 1429422-26-3 5-Chloro-2,4-difluorophenylacetonitrile molecular structure lightbox
CAS RN: 1429422-26-3

5-Chloro-2,4-difluorophenylacetonitrile

  • Product code: SSC-054251
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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 1429422-26-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1429422-26-3 / 2-(5-chloro-2,4-difluorophenyl)acetonitrile

Standard CAS: 1429422-26-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429422-26-3
Multi CAS
No
Molecular Formula
C8H4ClF2N
Molecular Weight
187.570000
Exact Mass
187.000033
SMILES
C1=C(C(=CC(=C1Cl)F)F)CC#N
InChI
InChI=1S/C8H4ClF2N/c9-6-3-5(1-2-12)7(10)4-8(6)11/h3-4H,1H2
InChIKey
SZLMXGXTRBGVJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.69
TPSA
23.79

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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