CAS RN: 444915-76-8
methyl 4-(difluoromethyl)benzoate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-152520
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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444915-76-8 / methyl 4-(difluoromethyl)benzoate
Basic Information
CAS
444915-76-8
Multi CAS
Yes
Molecular Formula
C9F2H8O2
Molecular Weight
186.150000
Exact Mass
186.049236
InChI
InChI=1S/C9H8F2O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,1H3
InChIKey
CTUNEFJJWFAGEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.74
TPSA
26.3
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
3
Consensus LogP
2.51
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.14
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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