CAS RN: 401-93-4
3-Chloro-5-nitrobenzotrifluoride
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-148077
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
401-93-4 / 1-chloro-3-nitro-5-(trifluoromethyl)benzene
Basic Information
CAS
401-93-4
Multi CAS
Yes
Molecular Formula
C7H3CLF3NO2
Molecular Weight
225.550000
Exact Mass
224.980441
InChI
InChI=1S/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
InChIKey
ZQXCQTAELHSNAT-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
3.3
Consensus LogP
3.15
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
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3-Bromo-4-methoxybenzotrifluoride2-Methoxy-5-trifluoromethyl bromobenzene
- CAS RN: 402-10-8
- Product Code: SSC-148249
