CAS RN: 328-79-0
3-Methoxy-5-nitrobenzotrifluoride
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-138500
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
- Available purity: >97%
- Inventory rows with stock: 2
- 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.
328-79-0 / 1-methoxy-3-nitro-5-(trifluoromethyl)benzene
Basic Information
CAS
328-79-0
Multi CAS
No
Molecular Formula
C8F3H6NO3
Molecular Weight
221.130000
Exact Mass
221.029978
InChI
InChI=1S/C8H6F3NO3/c1-15-7-3-5(8(9,10)11)2-6(4-7)12(13)14/h2-4H,1H3
InChIKey
NCPVPJVRLLHBEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.65
TPSA
52.37
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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