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CAS 205178-80-9 2-BROMO-1-(4-CHLORO-3-METHYLPHENYL)ETHAN-1-ONE molecular structure lightbox
CAS RN: 205178-80-9

2-BROMO-1-(4-CHLORO-3-METHYLPHENYL)ETHAN-1-ONE

  • Product code: SSC-096526
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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 205178-80-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

205178-80-9 / 2-bromo-1-(4-chloro-3-methylphenyl)ethanone

Standard CAS: 205178-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205178-80-9
Multi CAS
No
Molecular Formula
C9H8BrClO
Molecular Weight
247.510000
Exact Mass
245.944710
SMILES
CC1=C(C=CC(=C1)C(=O)CBr)Cl
InChI
InChI=1S/C9H8BrClO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
InChIKey
LUCPZLPBUCDKQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
54.31
TPSA
17.07

LogP / Solubility

WLOGP
3.23
MLOGP
2.84
XLogP3
3.9
Consensus LogP
3.32
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-1.94

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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