3-(4，4，5，5-Tetramethyl-1，3，2-dioxaborolan-2-yl)propanoic acid - ≥98% , CAS No.1191063-90-7

CAS: 1191063-90-7 Cat. No.: P732883 Molecular Weight: 200.04 PubChem CID: 46867582

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)CCC(=O)O
• IUPAC Name: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
• InChIKey: KOEHRDXIOARYAC-UHFFFAOYSA-N
• INCHI: 1S/C9H17BO4/c1-8(2)9(3,4)14-10(13-8)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)CCC(=O)O
• PubChem CID: 46867582
• Molecular Weight: 200.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Dioxaborolanes Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylboranes Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Boronic acid ester - 1,3,2-dioxaborolane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Alkylborane - Monoalkylborane - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 200.040 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 200.122 Da
• Monoisotopic Mass: 200.122 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 221.000
• 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

XLogP3