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3-Bromo-5-(ethoxycarbonylmethoxy)phenylboronic acid, pinacol ester - 97%, high purity , CAS No.1218789-53-7
Basic Description
Synonyms
1218789-53-7 | 3-Bromo-5-(ethoxycarbonylmethoxy)phenylboronic acid, pinacol ester | Ethyl 2-(3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetate | ethyl 2-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate | DTXSID40675276 |
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenoxyacetic acid derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
Phenoxy compounds Phenol ethers Alkyl aryl ethers Bromobenzenes Aryl bromides Boronic acid esters Dioxaborolanes Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organometalloid compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Organic metalloid salt - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic metalloid moeity - Organooxygen compound - Organobromide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
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
ethyl 2-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
INCHI
InChI=1S/C16H22BBrO5/c1-6-20-14(19)10-21-13-8-11(7-12(18)9-13)17-22-15(2,3)16(4,5)23-17/h7-9H,6,10H2,1-5H3
InChIKey
HPHRPAOKTKCCHZ-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)OCC(=O)OCC
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)OCC(=O)OCC
PubChem CID
46739686
Molecular Weight
385.1
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
385.100 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
384.074 Da
Monoisotopic Mass
384.074 Da
Topological Polar Surface Area
54.000 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
413.000
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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