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: 5g, 10g, 25g, 100g, 500g
- Available purity: >98%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 5g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 10g | >98% | 5 In Stock | Shanghai | Inquiry |
| 25g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 100g | >98% | 5 In Stock | Beijing | Inquiry |
| 500g | >98% | 2 In Stock | Shanghai | Inquiry |
2105-61-5 / 1,2,4-trifluoro-5-nitrobenzene
Basic Information
CAS
2105-61-5
Multi CAS
No
Molecular Formula
C6H2F3NO2
Molecular Weight
177.080000
Exact Mass
177.003763
SMILES
C1=C(C(=CC(=C1F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C6H2F3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChIKey
ROJNMGYMBLNTPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
32.97
TPSA
43.14
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
