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: 10g, 25g, 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 10g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 25g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 100g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 500g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 1000g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
451-46-7 / ethyl 4-fluorobenzoate
Basic Information
CAS
451-46-7
Multi CAS
Yes
Molecular Formula
C9FH9O2
Molecular Weight
168.160000
Exact Mass
168.058658
InChI
InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey
UMPRJGKLMUDRHL-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
2
Molar refractivity
42.36
TPSA
26.3
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
2.9
Consensus LogP
2.22
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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