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CAS 874821-52-0 5-Chloro-2-(trifluoromethoxy)benzylalcohol molecular structure lightbox
CAS RN: 874821-52-0

5-Chloro-2-(trifluoromethoxy)benzylalcohol

  • Product code: SSC-197509
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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 874821-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

874821-52-0 / [5-chloro-2-(trifluoromethoxy)phenyl]methanol

Standard CAS: 874821-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874821-52-0
Multi CAS
No
Molecular Formula
C8H6CLF3O2
Molecular Weight
226.580000
Exact Mass
226.000842
InChI
InChI=1S/C8H6ClF3O2/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3,13H,4H2
InChIKey
JIVPVUAGDRWIBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.06
TPSA
29.46

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.4
Consensus LogP
2.51
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.16

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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