4-(Bromomethyl)benzeneboronic acid pinacol ester

• CAS: 138500-85-3
• Catalog Number: ACM138500853
• Category: Boronic Esters
• Molecular Weight: 297g/mol
• Molecular Formula: C13H18BBrO2
• Synonyms: 4-(BROMOMETHYL)BENZENEBORONIC ACID PINACOL ESTER;4-BROMOMETHYLPHENYLBORONIC ACID, PINACOL ESTER;4-(Bromomethyl)benzeneboronic acid pinacol cyclic ester;4-(Bromomethyl)phenylboronic acid pinacol cyclic ester~2-[(4-Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,
• IUPAC Name: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CBr
• InChI: InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3
• InChI Key: CBUOGMOTDGNEAW-UHFFFAOYSA-N
• Complexity: 257
• Covalently-Bonded Unit Count: 1
• Exact Mass: 296.05832g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 17
• Monoisotopic Mass: 296.05832g/mol
• Rotatable Bond Count: 2

Custom Q&A

What is the molecular formula of 4-(Bromomethyl)benzeneboronic acid pinacol ester?

The molecular formula of 4-(Bromomethyl)benzeneboronic acid pinacol ester is C13H18BBrO2.

When was the PubChem CID for this compound created?

The PubChem CID for this compound was created on September 10, 2005.

What is the IUPAC name for this compound?

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

What is the InChI key for this compound?

The InChI key for this compound is CBUOGMOTDGNEAW-UHFFFAOYSA-N.

How many hydrogen bond acceptors does this compound have?

This compound has 2 hydrogen bond acceptors.

What is the exact mass of this compound?

The exact mass of this compound is 296.05832 g/mol.

How many heavy atoms does this compound contain?

This compound contains 17 heavy atoms.

Is the compound canonicalized?

Yes, the compound is canonicalized.

What is the topological polar surface area of this compound?

The topological polar surface area of this compound is 18.5Ų.

What is the complexity value of this compound?

The complexity value of this compound is 257.

Synthetic Use

Upstream Synthesis Route 1

• 302348-51-2

• 138500-85-3

Reference: [1] Patent: WO2013/25885, 2013, A1, . Location in patent: Paragraph 0086

Upstream Synthesis Route 2

• 195062-57-8

• 138500-85-3

Reference: [1] Synlett, 2006, # 3, p. 475 - 477

Upstream Synthesis Route 3

• 128-08-5
• 195062-57-8

• 138500-85-3

Reference: [1] Patent: CN107417714, 2017, A, . Location in patent: Paragraph 0056; 0057; 0061