CAS RN: 840481-82-5
Benzonitrile, 3-bromo-2-fluoro- (9CI)
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-191663
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: 1g, 5g, 10g, 25g
- Available purity: ≥98%
- 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.
840481-82-5 / 3-bromo-2-fluorobenzonitrile
Basic Information
CAS
840481-82-5
Multi CAS
No
Molecular Formula
BC7H3NRf
Molecular Weight
200.010000
Exact Mass
198.943290
InChI
InChI=1S/C7H3BrFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
InChIKey
AMKVZJOQZLIOSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
38.82
TPSA
23.79
LogP / Solubility
WLOGP
2.46
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.19
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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