3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
TL;DR: 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CAS 214360-46-0) is a chemical compound with molecular formula C13H16BNO2 and molecular weight 229.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Also Known As: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, 3-Cyanophenylboronic acid pinacol ester, 3-Cyanophenylboronic acid, pinacol ester, Pinacolborane Impurity 3, pinacol (3-benzonitrile)boronate
| Molecular Formula | C13H16BNO2 |
|---|---|
| Molecular Weight | 229.13 g/mol |
| LogP | 1.85748 |
| Topological Polar Surface Area | 42.25 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 229.12741 |
| Heavy Atoms | 17 |
| Complexity | 460.55295 |
Chemical Identifiers
| CAS Number | 214360-46-0 |
|---|---|
| SMILES | B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C#N |
Product Overview
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CAS 214360-46-0), with molecular formula C13H16BNO2 and molecular weight 229.13 g/mol. IUPAC: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
Chemical Property Profile of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Property Insights of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
The XLogP value of 1.85748 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile. With a topological polar surface area (TPSA) of 42.25 Ų, 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The CAS number of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is 214360-46-0.
What is the molecular formula of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The molecular formula of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is C13H16BNO2.
What is the molecular weight of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The molecular weight of 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is 229.13 g/mol.
Where can I buy 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
You can request a quote for 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.