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 | Hong Kong | Inquiry |
721-36-8 / 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanol
Basic Information
CAS
721-36-8
Multi CAS
Yes
Molecular Formula
C9F6H6O
Molecular Weight
244.130000
Exact Mass
244.032284
InChI
InChI=1S/C9H6F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4,7,16H
InChIKey
BSMNENKVFMPEGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.46
TPSA
20.23
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
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2,2,2-TRIFLUORO-3′-(TRIFLUOROMETHYL)ACETOPHENONE
- CAS RN: 721-37-9
- Product Code: SSC-181644
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