913835-74-2 Purity
98%
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Specification
The molecular formula is C11H15BO4.
Some synonyms include [3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid and 3-(3-ethoxy-3-oxopropyl)phenylboronic acid.
The molecular weight is 222.05 g/mol.
It was created on July 21, 2009, and last modified on December 2, 2023.
The IUPAC name is [3-(3-ethoxy-3-oxopropyl)phenyl]boronic 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.
The InChIKey is RTJGTDXOUMFFRS-UHFFFAOYSA-N.
The canonical SMILES is B(C1=CC(=CC=C1)CCC(=O)OCC)(O)O.
The CAS number is 913835-82-2.
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.