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CAS 267880-83-1 3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile molecular structure lightbox
CAS RN: 267880-83-1

3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile

  • Product code: SSC-124964
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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 267880-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

267880-83-1 / 3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile

Standard CAS: 267880-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
267880-83-1
Multi CAS
No
Molecular Formula
C9H5CLFNO
Molecular Weight
197.590000
Exact Mass
197.004370
InChI
InChI=1S/C9H5ClFNO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
InChIKey
WKLDNFFONJZRBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.97
TPSA
40.86

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.2
Consensus LogP
2.35
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.1

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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