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CAS 433940-02-4 2,5-difluoro-4-formylbenzonitrile molecular structure lightbox
CAS RN: 433940-02-4

2,5-difluoro-4-formylbenzonitrile

  • Product code: SSC-151642
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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: ＞97%
  • 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 433940-02-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

433940-02-4 / 2,5-difluoro-4-formylbenzonitrile

Standard CAS: 433940-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
433940-02-4
Multi CAS
No
Molecular Formula
C8F2H3NO
Molecular Weight
167.110000
Exact Mass
167.018270
InChI
InChI=1S/C8H3F2NO/c9-7-2-6(4-12)8(10)1-5(7)3-11/h1-2,4H
InChIKey
SDXDWNYIXPZUEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.46
TPSA
40.86

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.57

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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