2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzo[D]oxazole

Base Information

• Chemical Name: 2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzo[D]oxazole
• CAS No.: 845872-30-2
• Molecular Formula: C₁₄H₁₈BNO₃
• Molecular Weight: 259.113
• Hs Code.: 2934999090
• European Community (EC) Number: 881-428-2
• DSSTox Substance ID: DTXSID30593915
• Wikidata: Q82488555
• Mol file: 845872-30-2.mol

Synonyms:845872-30-2;2-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZO[D]OXAZOLE;2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;2-METHYLBENZOOXAZOLE-5-BORONIC ACID, PINACOL ESTER;2-Methylbenzoxazole-5-boronic Acid Pinacol Ester;MFCD13181970;2-Methylbenzooxazole-5-boronic acid pinacol ester;SCHEMBL3534341;DTXSID30593915;BPSCJKYJEQQDQN-UHFFFAOYSA-N;2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;AC6909;AKOS015960205;AB66697;SY129998;DB-093847;CS-0096025;EN300-97689;A914955;2-Methyl-1,3-benzoxazole-5-boronic acid,pinacol ester;Z1316877192;2-Methylbenzoxazole-5-boronic acid, pinacol ester, AldrichCPR;2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole, AldrichCPR

Chemical Property of 2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzo[D]oxazole

Chemical Property:

• Boiling Point: 364.0±15.0 °C(Predicted)
• PKA: 0.58±0.10(Predicted)
• PSA: 44.49000
• Density: 1.12±0.1 g/cm3(Predicted)
• LogP: 2.43540
• Storage Temp.: Room temperature.
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 259.1379736
• Heavy Atom Count: 19
• Complexity: 345

Purity/Quality:

97% ^*data from raw suppliers

2-Methylbenzoxazole-5-boronic acid, pinacol ester Aldrich ^*data from reagent suppliers

Safty Information:

• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC(=N3)C

Technology Process of 2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzo[D]oxazole

There total 2 articles about 2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzo[D]oxazole 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: 100.0%

→ 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole (845872-30-2)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In N,N-dimethyl-formamide; at 100 ℃; for 15h; Inert atmosphere;

Reference yield: 88.0%

5-bromo-2-methyl-1,3-benzoxazole (5676-56-2) + bis(pinacol)diborane (73183-34-3) → 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole (845872-30-2)

Guidance literature:

With C₅₄H₄₄NO₂PPdS; potassium acetate; In 2-methyltetrahydrofuran; at 90 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.9b02414

upstream raw materials:

5-bromo-2-methyl-1,3-benzoxazole

bis(pinacol)diborane

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