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CAS 52771-22-9 3-(Trifluoromethoxy)benzonitrile molecular structure lightbox
CAS RN: 52771-22-9

3-(Trifluoromethoxy)benzonitrile

  • Product code: SSC-159898
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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: 25g
  • 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 52771-22-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

52771-22-9 / 3-(trifluoromethoxy)benzonitrile

Standard CAS: 52771-22-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52771-22-9
Multi CAS
Yes
Molecular Formula
C8F3H4NO
Molecular Weight
187.120000
Exact Mass
187.024498
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
InChIKey
DCZAPXGEZYVQNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.84
TPSA
33.02

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.12

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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