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CAS 220227-37-2 3,4,5-Trifluorobenzenemethanol molecular structure lightbox
CAS RN: 220227-37-2

3,4,5-Trifluorobenzenemethanol

  • Product code: SSC-105934
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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 220227-37-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

220227-37-2 / (3,4,5-trifluorophenyl)methanol

Standard CAS: 220227-37-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220227-37-2
Multi CAS
No
Molecular Formula
C7H5F3O
Molecular Weight
162.110000
Exact Mass
162.029249
SMILES
C1=C(C=C(C(=C1F)F)F)CO
InChI
InChI=1S/C7H5F3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2,11H,3H2
InChIKey
HRSFRSLKOPFWMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
32.24
TPSA
20.23

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.3
Consensus LogP
1.43
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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