3-(Isopropoxycarbonyl)benzeneboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.342002-80-6

CAS: 342002-80-6 Cat. No.: I183840 Molecular Weight: 208.02 EC Number: 608-956-6

GRADE & PURITY ≥98%

Synonyms

3-(isopropoxycarbonyl)benzeneboronic acid | Propan-2-Yl 3-(Dihydroxyboranyl)Benzoate | (3-(Isopropoxycarbonyl)phenyl)boronic acid;3-Isopropoxycarbonylphenylboronic acid | 3-(ISOPROPOXYCARBONYL)BENZENEBORONIC ACID 98% | 3-Isopropoxycarbonylphenylboronic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(isopropoxycarbonyl)benzeneboronic acid | Propan-2-Yl 3-(Dihydroxyboranyl)Benzoate | (3-(Isopropoxycarbonyl)phenyl)boronic acid;3-Isopropoxycarbonylphenylboronic acid | 3-(ISOPROPOXYCARBONYL)BENZENEBORONIC ACID 98% | 3-Isopropoxycarbonylphenylboronic ac

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192558
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192558
• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)OC(C)C)(O)O
• IUPAC Name: (3-propan-2-yloxycarbonylphenyl)boronic acid
• InChIKey: HXVODQWMURGQMP-UHFFFAOYSA-N
• INCHI: 1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3
• Isomeric SMILES: B(C1=CC(=CC=C1)C(=O)OC(C)C)(O)O
• Molecular Weight: 208.02
• Reaxy-Rn: 22066734
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22066734&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organooxygen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Boronic acid - Boronic acid derivative - Organic metalloid salt - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 127.0-129.0℃
• Molecular Weight: 208.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 208.091 Da
• Monoisotopic Mass: 208.091 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• 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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