CAS RN: 847502-87-8
2,4-DIFLUORO-3-METHYLBENZONITRILE
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-192319
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
- Available purity: ≥95%
- 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.
847502-87-8 / 2,4-difluoro-3-methylbenzonitrile
Basic Information
CAS
847502-87-8
Multi CAS
No
Molecular Formula
C8F2H5N
Molecular Weight
153.130000
Exact Mass
153.039005
InChI
InChI=1S/C8H5F2N/c1-5-7(9)3-2-6(4-11)8(5)10/h2-3H,1H3
InChIKey
GNNHZCHETSTMOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
35.81
TPSA
23.79
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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