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: 1g, 10g, 5g, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 4 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 3 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
96606-37-0 / 2,4,6-trifluorobenzonitrile
Basic Information
CAS
96606-37-0
Multi CAS
Yes
Molecular Formula
C7F3H2N
Molecular Weight
157.090000
Exact Mass
157.013934
InChI
InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
InChIKey
HTKFGTCCOJIUIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
31.03
TPSA
23.79
LogP / Solubility
WLOGP
1.98
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.87
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
