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, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 4
- 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% | 1 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 1 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 25g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
69902-83-6 / 1-bromo-2-methyl-3-(trifluoromethyl)benzene
Basic Information
CAS
69902-83-6
Multi CAS
Yes
Molecular Formula
BC8H6Rf3
Molecular Weight
239.030000
Exact Mass
237.960500
InChI
InChI=1S/C8H6BrF3/c1-5-6(8(10,11)12)3-2-4-7(5)9/h2-4H,1H3
InChIKey
OYFKTZQGAWXNTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
43.88
TPSA
0.0000
LogP / Solubility
WLOGP
3.78
MLOGP
3.33
XLogP3
3.9
Consensus LogP
3.67
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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