CAS RN: 777-37-7
2-Chloro-5-nitrobenzotrifluoride
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-187216
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: 25g, 100g
- 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.
777-37-7 / 1-chloro-4-nitro-2-(trifluoromethyl)benzene
Basic Information
CAS
777-37-7
Multi CAS
Yes
Molecular Formula
C7H3CLF3NO2
Molecular Weight
225.550000
Exact Mass
224.980441
InChI
InChI=1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChIKey
HQROXDLWVGFPDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.11
TPSA
43.14
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
4
Consensus LogP
3.38
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.78
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
