3-Bromo-2-cyanophenylboronic acid neopentyl glycol ester

Base Information

• Chemical Name: 3-Bromo-2-cyanophenylboronic acid neopentyl glycol ester
• CAS No.: 883899-07-8
• Molecular Formula: C₁₂H₁₃BBrNO₂
• Molecular Weight: 293.956
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID10467544
• Nikkaji Number: J2.307.652G
• Mol file: 883899-07-8.mol

Synonyms:883899-07-8;3-BROMO-2-CYANOPHENYLBORONIC ACID NEOPENTYL GLYCOL ESTER;2-bromo-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile;3-Bromo-2-cyanobenzeneboronic acid neopentyl glycol ester;DTXSID10467544;MFCD08669549;AB45898;F87517

Chemical Property of 3-Bromo-2-cyanophenylboronic acid neopentyl glycol ester

Chemical Property:

• PSA: 42.25000
• LogP: 2.08898
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 293.02227
• Heavy Atom Count: 17
• Complexity: 318

Purity/Quality:

98%Min ^*data from raw suppliers

3-Bromo-2-cyanobenzeneboronic acid neopentyl glycol ester ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OCC(CO1)(C)C)C2=C(C(=CC=C2)Br)C#N

Technology Process of 3-Bromo-2-cyanophenylboronic acid neopentyl glycol ester

There total 1 articles about 3-Bromo-2-cyanophenylboronic acid neopentyl glycol ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Triisopropyl borate (5419-55-6) + o-cyanobromobenzene (2042-37-7) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → 2-bromo-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile + 2-bromo-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (883899-07-8)

Guidance literature:

Triisopropyl borate; o-cyanobromobenzene; With 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; hexane; at -78 - 20 ℃;

2,2-Dimethyl-1,3-propanediol; In tetrahydrofuran; hexane; at 20 ℃; for 1h;

DOI:10.1021/jo052400g

upstream raw materials:

Triisopropyl borate

o-cyanobromobenzene

2,2-Dimethyl-1,3-propanediol

Refernces