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CAS 93628-97-8 4-Trifluoromethyl-beta-nitrostyrene molecular structure lightbox
CAS RN: 93628-97-8

4-Trifluoromethyl-beta-nitrostyrene

  • Product code: SSC-207958
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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 93628-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

93628-97-8 / 1-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene

Standard CAS: 93628-97-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93628-97-8
Multi CAS
Yes
Molecular Formula
C9F3H6NO2
Molecular Weight
217.140000
Exact Mass
217.035063
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-7(2-4-8)5-6-13(14)15/h1-6H/b6-5+
InChIKey
CATQYSSYYQMLHV-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.47
TPSA
43.14

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
3.2
Consensus LogP
2.92
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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