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CAS 96789-80-9 (S)-1-[3-(TRIFLUOROMETHYL)PHENYL]ETHANOL molecular structure lightbox
CAS RN: 96789-80-9

(S)-1-[3-(TRIFLUOROMETHYL)PHENYL]ETHANOL

  • Product code: SSC-212102
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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 96789-80-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

96789-80-9 / 1-[3-(trifluoromethyl)phenyl]ethanol

Standard CAS: 96789-80-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96789-80-9
Multi CAS
Yes
Molecular Formula
C9F3H9O
Molecular Weight
190.160000
Exact Mass
190.060549
InChI
InChI=1S/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3
InChIKey
YNVXCOKNHXMBQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.08
TPSA
20.23

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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