CAS RN: 1073353-68-0
2-FLUORO-4-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER
- Product code: SSC-008894
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1073353-68-0 / 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-Fluoro-4-trifluoromethylphenylboronic acid pinacol ester | 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1073353-68-0
Multi CAS
Yes
Molecular Formula
C13H15BF4O2
Molecular Weight
290.060000
Exact Mass
290.110123
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)F
InChI
InChI=1S/C13H15BF4O2/c1-11(2)12(3,4)20-14(19-11)9-6-5-8(7-10(9)15)13(16,17)18/h5-7H,1-4H3
InChIKey
ZXEYGQNXUCXTBK-UHFFFAOYSA-N
Synonyms
2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-Fluoro-4-trifluoromethylphenylboronic acid pinacol ester
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
RefChem:472414
108-603-1
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
67.12
TPSA
18.46
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 1073353-73-7 3-CHLORO-2-METHOXY-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3381014.gif)
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