CAS RN: 21886-56-6
2,3′-Dichloroacetophenone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250706 | 1g | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS21886-56-6
- Purity/Analytical Methods: >99.0%
21886-56-6 / 2-chloro-1-(3-chlorophenyl)ethanone
Basic Information
CAS
21886-56-6
Multi CAS
No
Molecular Formula
C8H6Cl2O
Molecular Weight
189.040000
Exact Mass
187.979570
SMILES
C1=CC(=CC(=C1)Cl)C(=O)CCl
InChI
InChI=1S/C8H6Cl2O/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKey
AVUVSYIYUADCKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.5
TPSA
17.07
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
3.1
Consensus LogP
2.76
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS21887-01-4
- Purity/Analytical method: >99.0%
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