2-Bromomethylphenylboronic acid, pinacol ester

• CAS: 377780-72-8
• Catalog Number: ACM377780728
• Category: Boronic Esters
• Molecular Weight: 297
• Molecular Formula: C₁₃H₁₈BBrO₂
• Synonyms: B1842G1, 2-Bromomethylphenylboronic acid pinacol ester, 377780-72-8
• IUPAC Name: 2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CBr
• InChI Key: ROIXSNLOYHDYBP-UHFFFAOYSA-N
• Boiling Point: 360.6ºC at 760 mmHg
• Melting Point: 78-80ºC
• Flash Point: 171.9ºC
• Density: 1.26g/cm³
• Exact Mass: 296.05800
• Hazard Statements: Xi
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Safety Description: 26-36/37/39

Custom Q&A

What is the molecular formula of 2-Bromomethylphenylboronic acid, pinacol ester?

The molecular formula is C13H18BBrO2.

What is the molecular weight of 2-Bromomethylphenylboronic acid, pinacol ester?

The molecular weight is 297.00 g/mol.

What is the IUPAC name of 2-Bromomethylphenylboronic acid, pinacol ester?

The IUPAC name is 2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the InChI of 2-Bromomethylphenylboronic acid, pinacol ester?

The InChI is InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9H2,1-4H3.

What is the InChIKey of 2-Bromomethylphenylboronic acid, pinacol ester?

The InChIKey is ROIXSNLOYHDYBP-UHFFFAOYSA-N.

What is the Canonical SMILES of 2-Bromomethylphenylboronic acid, pinacol ester?

The Canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CBr.

What is the CAS number of 2-Bromomethylphenylboronic acid, pinacol ester?

The CAS number is 377780-72-8.

What is the EC number of 2-Bromomethylphenylboronic acid, pinacol ester?

The EC number is 687-067-5.

What is the DSSTox Substance ID of 2-Bromomethylphenylboronic acid, pinacol ester?

The DSSTox Substance ID is DTXSID60397089.

Is 2-Bromomethylphenylboronic acid, pinacol ester a canonicalized compound?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 76-09-5
• 16419-60-6

• 377780-72-8

Reference: [1] Patent: CN107383078, 2017, A, . Location in patent: Paragraph 0058; 0063; 0064; 0065; 0066; 0067; 0068

Upstream Synthesis Route 2

• 195062-59-0

• 377780-72-8

Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 7, p. 2871 - 2874
[2] Chemistry - A European Journal, 2013, vol. 19, # 27, p. 9050 - 9058
[3] RSC Advances, 2015, vol. 5, # 4, p. 2837 - 2843
[4] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 1, p. 59 - 62

Upstream Synthesis Route 3

• 128-08-5
• 195062-59-0

• 377780-72-8

Reference: [1] Chemical Communications, 2017, vol. 53, # 14, p. 2218 - 2221

Downstream Synthesis Route 1

• 536-74-3
• 377780-72-8

• 1020152-73-1

Reference: [1]Journal of Organic Chemistry,2008,vol. 73,p. 2871 - 2874

Downstream Synthesis Route 2

• 75-08-1
• 377780-72-8

• 121114-64-5

Reference: [1]Inorganic Chemistry,2003,vol. 42,p. 4918 - 4929

Downstream Synthesis Route 3

• 288-13-1
• 377780-72-8

• 603113-18-4

Reference: [1]Patent: WO2020/2587,2020,A1 .Location in patent: Page/Page column 90

* For details of the synthesis route, please refer to the original source to ensure accuracy.