Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 1g, 25g, 100g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >95% | 5 In Stock | Beijing | Inquiry |
| 10g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 1g | >95% | 4 In Stock | Hong Kong | Inquiry |
| 25g | >95% | 2 In Stock | Beijing | Inquiry |
| 100g | >95% | 0 Out of Stock | Beijing | Inquiry |
51336-95-9 / 2-chloro-1-(3,4-difluorophenyl)ethanone
Basic Information
CAS
51336-95-9
Multi CAS
No
Molecular Formula
C8H5CLF2O
Molecular Weight
190.570000
Exact Mass
189.999699
InChI
InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKey
VMEDAWUIKFAFJQ-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
1
Molar refractivity
41.41
TPSA
17.07
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
2.6
Consensus LogP
2.36
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.19
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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- Purity/Analytical method: >98.0%(GC)
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