3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid

• Catalog Number: ACM913835822
• Product Name: 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid
• CAS: 913835-82-2
• Category: Boronic Acids
• Synonyms: 3-(2-Ethoxycarbonylethyl)phenylboronic acid, 913835-82-2, SBB071224, 3-(3-ethoxy-3-oxopropyl)phenylboronic acid, 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid, (3-(3-Ethoxy-3-oxopropyl)phenyl)boronic acid, [3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid, PubChem9540, ACMC-209ra5, SureCN2557482, CTK5G9458, MolPort-001-768-309, ANW-39627, AKOS015838766, AB48255, AG-H-74953, RL05752, AK-87611, KB-26563, ETHYL 3-(3-BORONOPHENYL)PROPIONATE
• IUPAC Name: [3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid
• Molecular Weight: 222.0454
• Molecular Formula: C₁₁H₁₅O₄B
• Canonical SMILES: B(C1=CC(=CC=C1)CCC(=O)OCC)(O)O
• InChI Key: RTJGTDXOUMFFRS-UHFFFAOYSA-N
• Boiling Point: 382.6ºC at 760 mmHg
• Melting Point: 94-96ºC
• Flash Point: 185.2ºC
• Density: 1.15g/cm³
• Exact Mass: 222.10600
• Hazard Statements: Xi
• H-Bond Acceptor: 4
• H-Bond Donor: 2

Custom Q&A

What is the molecular formula of 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The molecular formula is C11H15BO4.

What are some synonyms for 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

Some synonyms include [3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid and 3-(3-ethoxy-3-oxopropyl)phenylboronic acid.

What is the molecular weight of 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The molecular weight is 222.05 g/mol.

When was 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid created and modified?

It was created on July 21, 2009, and last modified on December 2, 2023.

What is the IUPAC name of 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The IUPAC name is [3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid.

What is the InChI of 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The InChI is InChI=1S/C11H15BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,14-15H,2,6-7H2,1H3.

What is the InChIKey of 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The InChIKey is RTJGTDXOUMFFRS-UHFFFAOYSA-N.

What is the canonical SMILES of 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The canonical SMILES is B(C1=CC(=CC=C1)CCC(=O)OCC)(O)O.

What is the CAS number of 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The CAS number is 913835-82-2.

What is the molecular weight, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, exact mass, monoisotopic mass, topological polar surface area, heavy atom count, formal charge, complexity, isotope atom count, defined atom stereocenter count, undefined atom stereocenter count, defined bond stereocenter count, undefined bond stereocenter count, covalently-bonded unit count, and if the compound is canonicalized for 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid?

The molecular weight is 222.05 g/mol.
The hydrogen bond donor count is 2.
The hydrogen bond acceptor count is 4.
The rotatable bond count is 6.
The exact mass is 222.1063391 g/mol.
The monoisotopic mass is 222.1063391 g/mol.
The topological polar surface area is 66.8Ų.
The heavy atom count is 16.
The formal charge is 0.
The complexity is 220.
The isotope atom count is 0.
The defined atom stereocenter count is 0.
The undefined atom stereocenter count is 0.
The defined bond stereocenter count is 0.
The undefined bond stereocenter count is 0.
The covalently-bonded unit count is 1.
The compound is canonicalized.