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CAS 261763-05-7 3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZYL ALCOHOL molecular structure lightbox
CAS RN: 261763-05-7

3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZYL ALCOHOL

  • Product code: SSC-123218
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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 261763-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

261763-05-7 / [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methanol

Standard CAS: 261763-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261763-05-7
Multi CAS
No
Molecular Formula
C8H5CLF4O
Molecular Weight
228.570000
Exact Mass
227.996505
InChI
InChI=1S/C8H5ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-2,14H,3H2
InChIKey
TXEZAXDRQCONER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.33
TPSA
20.23

LogP / Solubility

WLOGP
2.99
MLOGP
2.63
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-1.99

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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