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CAS 1394346-22-5 2-Borono-5-bromobenzotrifluoride molecular structure lightbox
CAS RN: 1394346-22-5

2-Borono-5-bromobenzotrifluoride

  • Product code: SSC-050084
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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 1394346-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1394346-22-5 / [4-bromo-2-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 1394346-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394346-22-5
Multi CAS
No
Molecular Formula
C7H5BBrF3O2
Molecular Weight
268.830000
Exact Mass
267.951810
SMILES
B(C1=C(C=C(C=C1)Br)C(F)(F)F)(O)O
InChI
InChI=1S/C7H5BBrF3O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
InChIKey
CSIDLWXFPCSSOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.97
TPSA
40.46

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
1.15
Consensus LogP
1.11
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.54

Drug-likeness / Medicinal Chemistry

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

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