CAS RN: 122454-46-0
4-(TRIFLUOROMETHOXY)BENZOYL ACETONITRILE
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260217 | 100mg | In stock | Shanghai, Shenzhen | Inquiry | |
| Batchno.20250319 | 100mg / 250mg / 1g / 5g / 10g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20260203 | 1g | In stock | Tianjin | Inquiry | |
| Batchno.20250402 | 250mg | In stock | Shanghai, Shenzhen | Inquiry | |
| Batchno.20260622 | 5g | In stock | Shanghai | Inquiry |
- Product code: SSC-025375
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 | Hong Kong | Inquiry |
122454-46-0 / 3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
Basic Information
CAS
122454-46-0
Multi CAS
No
Molecular Formula
C10H6F3NO2
Molecular Weight
229.150000
Exact Mass
229.035063
SMILES
C1=CC(=CC=C1C(=O)CC#N)OC(F)(F)F
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
InChIKey
IYZQGBBCANKWMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.69
TPSA
50.09
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
2.7
Consensus LogP
2.58
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
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