CAS RN: 2561-17-3
1-Ethynyl-3-fluorobenzene
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock2 grade groups
- Product code: SSC-121738
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, 1000g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 1g | -- | 1 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 1 In Stock | Shanghai | Inquiry |
| 5g | -- | 1 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 10g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 100g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
2561-17-3 / 1-ethynyl-3-fluorobenzene
Basic Information
CAS
2561-17-3
Multi CAS
No
Molecular Formula
C8H5F
Molecular Weight
120.120000
Exact Mass
120.037528
SMILES
C#CC1=CC(=CC=C1)F
InChI
InChI=1S/C8H5F/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChIKey
PTRUTZFCVFUTMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
34.34
TPSA
0.0000
LogP / Solubility
WLOGP
1.81
MLOGP
1.58
XLogP3
2.6
Consensus LogP
2
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-2.17
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
