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: 10g, 25g, 100g
- 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.
461-96-1 / 1-bromo-2,4-difluorobenzene
Basic Information
CAS
461-96-1
Multi CAS
Yes
Molecular Formula
BC6H3Rf2
Molecular Weight
192.990000
Exact Mass
191.938620
InChI
InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H
InChIKey
MGHBDQZXPCTTIH-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
34.06
TPSA
0.0000
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
3
Consensus LogP
2.71
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-1.96
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
