CAS RN: 22225-77-0
2-(DIFLUOROMETHOXY)NITROBENZENE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-106874
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
22225-77-0 / 1-(difluoromethoxy)-2-nitrobenzene
Basic Information
CAS
22225-77-0
Multi CAS
No
Molecular Formula
C7H5F2NO3
Molecular Weight
189.120000
Exact Mass
189.023749
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OC(F)F
InChI
InChI=1S/C7H5F2NO3/c8-7(9)13-6-4-2-1-3-5(6)10(11)12/h1-4,7H
InChIKey
VICWTNGFGCVEHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
39.73
TPSA
52.37
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
2.7
Consensus LogP
2.28
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.31
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
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