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CAS 221220-99-1 3-Bromo-2,6-difluorophenol molecular structure lightbox
CAS RN: 221220-99-1

3-Bromo-2,6-difluorophenol

  • Product code: SSC-106454
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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 221220-99-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

221220-99-1 / 3-bromo-2,6-difluorophenol

Standard CAS: 221220-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221220-99-1
Multi CAS
No
Molecular Formula
C6H3BrF2O
Molecular Weight
208.990000
Exact Mass
207.933530
SMILES
C1=CC(=C(C(=C1F)O)F)Br
InChI
InChI=1S/C6H3BrF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
InChIKey
GYKSRTXLESCBRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.72
TPSA
20.23

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.5
Consensus LogP
2.36
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
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)
-2.27

Drug-likeness / Medicinal Chemistry

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

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