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CAS 71682-97-8 3,4-DIFLUOROBENZOYLACETONITRILE molecular structure lightbox
CAS RN: 71682-97-8

3,4-DIFLUOROBENZOYLACETONITRILE

  • Product code: SSC-181262
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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 71682-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

71682-97-8 / 3-(3,4-difluorophenyl)-3-oxopropanenitrile

Standard CAS: 71682-97-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71682-97-8
Multi CAS
Yes
Molecular Formula
C9F2H5NO
Molecular Weight
181.140000
Exact Mass
181.033920
InChI
InChI=1S/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKey
DMUDJKIYVPYJNF-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
40.92
TPSA
40.86

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.36

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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