CAS RN: 267880-87-5
2,3-Difluorobenzoylacetonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-124965
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
267880-87-5 / 3-(2,3-difluorophenyl)-3-oxopropanenitrile
Basic Information
CAS
267880-87-5
Multi CAS
No
Molecular Formula
C9H5F2NO
Molecular Weight
181.140000
Exact Mass
181.033920
SMILES
C1=CC(=C(C(=C1)F)F)C(=O)CC#N
InChI
InChI=1S/C9H5F2NO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4H2
InChIKey
FVLXLORMUYGZQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.92
TPSA
40.86
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
1.7
Consensus LogP
1.86
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.36
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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