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CAS 161612-68-6 2,4-Dichloro-3-fluorobenzonitrile molecular structure lightbox
CAS RN: 161612-68-6

2,4-Dichloro-3-fluorobenzonitrile

  • Product code: SSC-069222
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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: 5g
  • 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 161612-68-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

161612-68-6 / 2,4-dichloro-3-fluorobenzonitrile

Standard CAS: 161612-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161612-68-6
Multi CAS
No
Molecular Formula
C7H2Cl2FN
Molecular Weight
190.000000
Exact Mass
188.954833
SMILES
C1=CC(=C(C(=C1C#N)Cl)F)Cl
InChI
InChI=1S/C7H2Cl2FN/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
InChIKey
QWGPQHZYZNHITN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
41.14
TPSA
23.79

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-1.75

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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