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CAS 54826-14-1 1-(3-BROMO-4-CHLOROPHENYL)ETHANONE molecular structure lightbox
CAS RN: 54826-14-1

1-(3-BROMO-4-CHLOROPHENYL)ETHANONE

  • Product code: SSC-162656
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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: ＞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 54826-14-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

54826-14-1 / 1-(3-bromo-4-chlorophenyl)ethanone

Standard CAS: 54826-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54826-14-1
Multi CAS
No
Molecular Formula
C8H6BRCLO
Molecular Weight
233.490000
Exact Mass
231.929060
InChI
InChI=1S/C8H6BrClO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKey
WLNOSWNYESTEKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.16
TPSA
17.07

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
2.9
Consensus LogP
3.04
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-1.8

Drug-likeness / Medicinal Chemistry

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

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