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CAS 453-77-0 2,2,2-TRIFLUORO-1-(3-NITROPHENYL)-ETHANOL molecular structure lightbox
CAS RN: 453-77-0

2,2,2-TRIFLUORO-1-(3-NITROPHENYL)-ETHANOL

  • Product code: SSC-153077
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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: ≥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 453-77-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

453-77-0 / 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol

Standard CAS: 453-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
453-77-0
Multi CAS
No
Molecular Formula
C8F3H6NO3
Molecular Weight
221.130000
Exact Mass
221.029978
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H
InChIKey
BCYCXBDVLORUCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.11
TPSA
63.37

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.51

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
2

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