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CAS 854519-97-4 4,5-Difluoro-1,2-benzenedimethanol molecular structure lightbox
CAS RN: 854519-97-4

4,5-Difluoro-1,2-benzenedimethanol

  • Product code: SSC-193843
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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 854519-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

854519-97-4 / [4,5-difluoro-2-(hydroxymethyl)phenyl]methanol

Standard CAS: 854519-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854519-97-4
Multi CAS
No
Molecular Formula
C8F2H8O2
Molecular Weight
174.140000
Exact Mass
174.049236
InChI
InChI=1S/C8H8F2O2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2,11-12H,3-4H2
InChIKey
ZUGKYQRAGXKKTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.2
TPSA
40.46

LogP / Solubility

WLOGP
0.95
MLOGP
0.83
XLogP3
0.4
Consensus LogP
0.73
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.11

Drug-likeness / Medicinal Chemistry

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

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