CAS RN: 1311197-88-2
1-Bromo-4-chloro-2-fluoro-5-nitrobenzene
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-037798
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 | Shenzhen | Inquiry |
1311197-88-2 / 1-bromo-4-chloro-2-fluoro-5-nitrobenzene
Basic Information
CAS
1311197-88-2
Multi CAS
No
Molecular Formula
C6H2BrClFNO2
Molecular Weight
254.440000
Exact Mass
252.894150
SMILES
C1=C(C(=CC(=C1Br)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H2BrClFNO2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H
InChIKey
QVJCDJCNCFFOIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.76
TPSA
43.14
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
