CAS RN: 1176723-57-1
2-Nitro-5-(trifluoroMethyl)benzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250715 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-017523
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1176723-57-1 / 2-nitro-5-(trifluoromethyl)benzaldehyde
2-Nitro-5-(trifluoromethyl)benzaldehyde | MFCD13185768 | SCHEMBL17802484
Basic Information
CAS
1176723-57-1
Multi CAS
No
Molecular Formula
C8H4F3NO3
Molecular Weight
219.120000
Exact Mass
219.014327
SMILES
C1=CC(=C(C=C1C(F)(F)F)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)6-1-2-7(12(14)15)5(3-6)4-13/h1-4H
InChIKey
GWFTUORCGNGELH-UHFFFAOYSA-N
Synonyms
2-Nitro-5-(trifluoromethyl)benzaldehyde
MFCD13185768
SCHEMBL17802484
SCHEMBL30849251
DTXSID60615811
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.49
TPSA
60.21
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
1.6
Consensus LogP
2.06
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.33
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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