CAS RN: 731002-50-9
3-hydroxy-4-(trifluoromethyl)benzonitrile
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251208 | 100g | In stock | Shanghai | Inquiry |
| Batchno.20250412 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20250321 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20251225 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20251107 | 500g | In stock | Shanghai | Inquiry |
| Batchno.20250815 | 5g | In stock | Shanghai | Inquiry |
- Product code: SSC-182563
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 | Shanghai | Inquiry |
731002-50-9 / 3-hydroxy-4-(trifluoromethyl)benzonitrile
Basic Information
CAS
731002-50-9
Multi CAS
No
Molecular Formula
C8F3H4NO
Molecular Weight
187.120000
Exact Mass
187.024498
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-3,13H
InChIKey
PDMCDRCXQZBLGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.82
TPSA
44.02
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-2.24
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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