CAS RN: 886496-45-3
4-Bromo-1-fluoro-2-(trifluoromethoxy)benzene 99%
- Product code: SSC-199976
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
886496-45-3 / 4-bromo-1-fluoro-2-(trifluoromethoxy)benzene
Basic Information
CAS
886496-45-3
Multi CAS
No
Molecular Formula
BC7H3ORf4
Molecular Weight
259.000000
Exact Mass
257.930340
InChI
InChI=1S/C7H3BrF4O/c8-4-1-2-5(9)6(3-4)13-7(10,11)12/h1-3H
InChIKey
HGJNLJQEHOVQBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.78
TPSA
9.23
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
3.9
Consensus LogP
3.49
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
