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CAS 1150114-28-5 2,6-Difluoro-3-nitrophenylboronic acid molecular structure lightbox
CAS RN: 1150114-28-5

2,6-Difluoro-3-nitrophenylboronic acid

  • Product code: SSC-014706
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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 1150114-28-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1150114-28-5 / (2,6-difluoro-3-nitrophenyl)boronic acid

2,6-Difluoro-3-nitrophenylboronic acid | (2,6-Difluoro-3-nitrophenyl)boronic acid | MFCD12025957

Standard CAS: 1150114-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1150114-28-5
Multi CAS
No
Molecular Formula
C6H4BF2NO4
Molecular Weight
202.910000
Exact Mass
203.020144
SMILES
B(C1=C(C=CC(=C1F)[N+](=O)[O-])F)(O)O
InChI
InChI=1S/C6H4BF2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2,11-12H
InChIKey
SPEDPBJIXAVPMJ-UHFFFAOYSA-N
Synonyms
2,6-Difluoro-3-nitrophenylboronic acid (2,6-Difluoro-3-nitrophenyl)boronic acid MFCD12025957 Boronic acid, B-(2,6-difluoro-3-nitrophenyl)- (2,6-Difluoro-3-nitro-phenyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.84
TPSA
83.6

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.39
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.28

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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