5-Methylthiophene-2-boronic acid pinacol ester

• CAS: 476004-80-5
• Catalog Number: ACM476004805-1
• Category: Thiophenes
• Molecular Weight: 224.13g/mol
• Molecular Formula: C11H17BO2S
• Synonyms: 5-(2-Methylthiophene)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Name: 4,4,5,5-tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C
• InChI: InChI=1S/C11H17BO2S/c1-8-6-7-9(15-8)12-13-10(2,3)11(4,5)14-12/h6-7H,1-5H3
• InChI Key: LTOLNTYOBPPFLS-UHFFFAOYSA-N
• Flash Point: 105 °C
• Density: 0.937 g/mL at 25 °C(lit.)
• Appearance: Liquid
• Complexity: 239
• Covalently-Bonded Unit Count: 1
• Exact Mass: 224.104231g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 15
• Monoisotopic Mass: 224.104231g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the molecular formula of 5-Methylthiophene-2-boronic acid pinacol ester?

The molecular formula is C11H17BO2S.

When was 5-Methylthiophene-2-boronic acid pinacol ester created?

It was created on October 27, 2006.

What is the molecular weight of 5-Methylthiophene-2-boronic acid pinacol ester?

The molecular weight is 224.13 g/mol.

What is the InChIKey of 5-Methylthiophene-2-boronic acid pinacol ester?

LTOLNTYOBPPFLS-UHFFFAOYSA-N

How many hydrogen bond acceptors does 5-Methylthiophene-2-boronic acid pinacol ester have?

It has 3 hydrogen bond acceptors.

What is the topological polar surface area of 5-Methylthiophene-2-boronic acid pinacol ester?

The topological polar surface area is 46.7 Ų.

How many heavy atoms are present in 5-Methylthiophene-2-boronic acid pinacol ester?

There are 15 heavy atoms in the compound.

Is 5-Methylthiophene-2-boronic acid pinacol ester a canonical SMILES compound?

Yes, it is a canonicalized compound.

What is the formal charge of 5-Methylthiophene-2-boronic acid pinacol ester?

The formal charge is 0.

How many rotatable bonds does 5-Methylthiophene-2-boronic acid pinacol ester have?

It has 1 rotatable bond.

Synthetic Use

Upstream Synthesis Route 1

• 554-14-3
• 25015-63-8

• 476004-80-5

Reference: [1] Organic Letters, 2012, vol. 14, # 16, p. 4266 - 4269

Upstream Synthesis Route 2

• 765-58-2

• 476004-80-5

Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 23, p. 3032 - 3033

Downstream Synthesis Route 1

• 476004-80-5

• 554-14-3
• 162607-20-7

Reference: [1] Organic Letters, 2012, vol. 14, # 16, p. 4266 - 4269

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