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CAS 446-63-9 1-(3-broMophenyl)-2,2,2-trifluoroethanol molecular structure lightbox
CAS RN: 446-63-9

1-(3-broMophenyl)-2,2,2-trifluoroethanol

  • Product code: SSC-152643
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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: ＞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 446-63-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

446-63-9 / 1-(3-bromophenyl)-2,2,2-trifluoroethanol

Standard CAS: 446-63-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
446-63-9
Multi CAS
Yes
Molecular Formula
BC8H6ORf3
Molecular Weight
255.030000
Exact Mass
253.955410
InChI
InChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H
InChIKey
YJAXYKDDEAMXAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.16
TPSA
20.23

LogP / Solubility

WLOGP
3.04
MLOGP
2.69
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.11

Drug-likeness / Medicinal Chemistry

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

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