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CAS 36559-93-0 (4-bromophenyl) 2-chloroethanoate molecular structure lightbox
CAS RN: 36559-93-0

(4-bromophenyl) 2-chloroethanoate

  • Product code: SSC-143775
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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: ≥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 36559-93-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

36559-93-0 / (4-bromophenyl) 2-chloroacetate

Standard CAS: 36559-93-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36559-93-0
Multi CAS
Yes
Molecular Formula
C8H6BRCLO2
Molecular Weight
249.490000
Exact Mass
247.923970
InChI
InChI=1S/C8H6BrClO2/c9-6-1-3-7(4-2-6)12-8(11)5-10/h1-4H,5H2
InChIKey
IIGDPPSONJMDRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.5
TPSA
26.3

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
3
Consensus LogP
2.63
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-2.4

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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