CAS RN: 1999-00-4
Ethyl (4-Fluorobenzoyl)acetate
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.20260411 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Hebei, Shandong | Inquiry |
- Product code: SSC-094111
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: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 3 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 3 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1999-00-4 / ethyl 3-(4-fluorophenyl)-3-oxopropanoate
Basic Information
CAS
1999-00-4
Multi CAS
No
Molecular Formula
C11H11FO3
Molecular Weight
210.200000
Exact Mass
210.069222
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey
SJUXLKYJKQBZLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
51.98
TPSA
43.37
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.61
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
