CAS RN: 799814-32-7
2-difluoroMethylbenzoic acid
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-188973
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: ＞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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
799814-32-7 / 2-(difluoromethyl)benzoic acid
Basic Information
CAS
799814-32-7
Multi CAS
No
Molecular Formula
C8F2H6O2
Molecular Weight
172.130000
Exact Mass
172.033586
InChI
InChI=1S/C8H6F2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7H,(H,11,12)
InChIKey
CCADJZMMYROPCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.36
TPSA
37.3
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.7
Consensus LogP
2.35
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.12
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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