Allylboronic acid pinacol ester

• CAS: 72824-04-5
• Catalog Number: ACM72824045-1
• Category: Boronic Esters
• Molecular Weight: 168.04
• Molecular Formula: C9H17BO2
• Synonyms: 4,4,5,5-Tetramethyl-2-(2-propen-1-yl)-1,3,2-dioxaborolane
• IUPAC Name: 4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)CC=C
• InChI: InChI=1S/C9H17BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h6H,1,7H2,2-5H3
• InChI Key: YMHIEPNFCBNQQU-UHFFFAOYSA-N
• Boiling Point: 50-53 °C 5mmHg (lit.)
• Density: 0.896 g/ml
• Appearance: Clear colorless liquid
• Complexity: 171
• Covalently-Bonded Unit Count: 1
• Exact Mass: 168.13216g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 12
• Monoisotopic Mass: 168.13216g/mol
• Rotatable Bond Count: 2

Custom Q&A

What is the molecular formula of allylboronic acid pinacol ester?

The molecular formula is C9H17BO2.

What is the molecular weight of allylboronic acid pinacol ester?

The molecular weight is 168.04 g/mol.

What is the IUPAC name of allylboronic acid pinacol ester?

The IUPAC name is 4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane.

What is the InChIKey of allylboronic acid pinacol ester?

The InChIKey is YMHIEPNFCBNQQU-UHFFFAOYSA-N.

What is the Canonical SMILES of allylboronic acid pinacol ester?

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

What is the CAS number of allylboronic acid pinacol ester?

The CAS number is 72824-04-5.

What is the European Community (EC) number of allylboronic acid pinacol ester?

The EC number is 672-877-3.

What is the DSSTox Substance ID of allylboronic acid pinacol ester?

The DSSTox Substance ID is DTXSID70376784.

What is the hydrogen bond donor count of allylboronic acid pinacol ester?

The hydrogen bond donor count is 0.

Is allylboronic acid pinacol ester a canonicalized compound?

Yes, allylboronic acid pinacol ester is a canonicalized compound.

Synthetic Use

Downstream Synthesis Route 1

• 591-50-4
• 72824-04-5

• 873-66-5
• 98-83-9

Reference: [1]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1987,vol. 41,p. 569 - 576

Downstream Synthesis Route 2

• 766-85-8
• 72824-04-5

• 24743-14-4

Reference: [1]Journal of Organic Chemistry,2003,vol. 68,p. 6031 - 6034

Downstream Synthesis Route 3

• 2675-79-8
• 72824-04-5

• 487-11-6

Reference: [1] European Journal of Organic Chemistry, 2009, # 23, p. 3964 - 3972

Downstream Synthesis Route 4

• 766-85-8
• 72824-04-5

• 24743-14-4

Reference: [1] Synlett, 2005, # 12, p. 1877 - 1880

Downstream Synthesis Route 5

• 123-91-1
• 7440-55-3
• 17455-13-9
• 1125-88-8
• 2923-28-6
• 72824-04-5

• 22039-97-0
• 1195-66-0

Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 40, p. 13119 - 13122

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