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2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid - >98%, high purity , CAS No.797755-05-6
Basic Description
Synonyms
797755-05-6 | 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid | 3-(Carboxymethyl)phenylboronic acid, pinacol ester | PHENYLACETIC ACID-3-BORONIC ACID PINACOL ESTER | 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic Acid | 3-(Carb
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic metalloid salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic metalloid moeity - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
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
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
INCHI
InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-7-5-6-10(8-11)9-12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKey
FMTLOUAINYRWAD-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CC(=O)O
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CC(=O)O
PubChem CID
3583205
Molecular Weight
262.11
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
262.110 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
262.138 Da
Monoisotopic Mass
262.138 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
337.000
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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