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CAS 55805-10-2 4-(Difluoromethyl)benzonitrile molecular structure lightbox
CAS RN: 55805-10-2

4-(Difluoromethyl)benzonitrile

  • Product code: SSC-163767
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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: ＞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 55805-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

55805-10-2 / 4-(difluoromethyl)benzonitrile

Standard CAS: 55805-10-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55805-10-2
Multi CAS
Yes
Molecular Formula
C8F2H5N
Molecular Weight
153.130000
Exact Mass
153.039005
InChI
InChI=1S/C8H5F2N/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8H
InChIKey
UCOIWMARNIAWRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.11
TPSA
23.79

LogP / Solubility

WLOGP
2.5
MLOGP
2.19
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-1.88

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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