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CAS 1132666-81-9 3,5-Difluoro-4-hydroxyphenylboronic acid molecular structure lightbox
CAS RN: 1132666-81-9

3,5-Difluoro-4-hydroxyphenylboronic acid

  • Product code: SSC-013418
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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: 0.1g, 0.25g, 1g, 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 1132666-81-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1132666-81-9 / (3,5-difluoro-4-hydroxyphenyl)boronic acid

3,5-Difluoro-4-hydroxyphenylboronic acid | (3,5-Difluoro-4-hydroxyphenyl)boronic acid | MFCD17011981

Standard CAS: 1132666-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1132666-81-9
Multi CAS
No
Molecular Formula
C6H5BF2O3
Molecular Weight
173.910000
Exact Mass
174.029981
SMILES
B(C1=CC(=C(C(=C1)F)O)F)(O)O
InChI
InChI=1S/C6H5BF2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10-12H
InChIKey
ZLSDOFHBADFRMF-UHFFFAOYSA-N
Synonyms
3,5-Difluoro-4-hydroxyphenylboronic acid (3,5-Difluoro-4-hydroxyphenyl)boronic acid MFCD17011981 (3,5-Difluoro-4-hydroxy-phenyl)boronic acid SCHEMBL1277215

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
37.85
TPSA
60.69

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.57
XLogP3
-0.65
Consensus LogP
-0.62
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.24

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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