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3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid, 97% - ≥97%, high purity , CAS No.913835-82-2
Discover 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid, 97% by Aladdin Scientific in ≥97% for only $75.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
913835-82-2 | (3-(3-Ethoxy-3-oxopropyl)phenyl)boronic acid | 3-(2-Ethoxycarbonylethyl)phenylboronic acid | [3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid | 3-(3-ethoxy-3-oxopropyl)phenylboronic acid | 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid | 3-(2-ethoxycarbonyl
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Fatty acid esters
Alternative Parents
Benzene and substituted derivatives Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic metalloid salt - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic metalloid moeity - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
[3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid
INCHI
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
InChIKey
RTJGTDXOUMFFRS-UHFFFAOYSA-N
Smiles
B(C1=CC(=CC=C1)CCC(=O)OCC)(O)O
Isomeric SMILES
B(C1=CC(=CC=C1)CCC(=O)OCC)(O)O
Molecular Weight
222.05
Reaxy-Rn
28532452
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28532452&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
222.050 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
222.106 Da
Monoisotopic Mass
222.106 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
220.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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