CAS RN: 214760-18-6
4-Acetyl-2-fluorobenzonitrile
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-102961
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
214760-18-6 / 4-acetyl-2-fluorobenzonitrile
Basic Information
CAS
214760-18-6
Multi CAS
No
Molecular Formula
C9H6FNO
Molecular Weight
163.150000
Exact Mass
163.043342
SMILES
CC(=O)C1=CC(=C(C=C1)C#N)F
InChI
InChI=1S/C9H6FNO/c1-6(12)7-2-3-8(5-11)9(10)4-7/h2-4H,1H3
InChIKey
JWNHQAOIXWUFMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.12
TPSA
40.86
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
