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CAS 56456-52-1 4-(Trifluoromethylthio)benzyl alcohol molecular structure lightbox
CAS RN: 56456-52-1

4-(Trifluoromethylthio)benzyl alcohol

  • Product code: SSC-164420
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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 56456-52-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

56456-52-1 / [4-(trifluoromethylsulfanyl)phenyl]methanol

Standard CAS: 56456-52-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56456-52-1
Multi CAS
Yes
Molecular Formula
C8F3H7OS
Molecular Weight
208.200000
Exact Mass
208.016971
InChI
InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
InChIKey
KCWQNXIWNNTUIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.28
TPSA
20.23

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.01

Drug-likeness / Medicinal Chemistry

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

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