(4-(Methoxycarbonyl)-3,5-dimethylphenyl)boronic acid - ≥97% , CAS No.876189-19-4

CAS: 876189-19-4 Cat. No.: M195491 Molecular Weight: 208.02

GRADE & PURITY ≥97%

Synonyms

J-515662 | SCHEMBL15956516 | EN300-6197619 | A842297 | AKOS015852120 | 4-METHOXYCARBONYL-3,5-DIMETHYLPHENYLBORONIC ACID | DTXSID90478956 | (4-(Methoxycarbonyl)-3,5-dimethylphenyl)boronicacid | DS-13877 | (4-(Methoxycarbonyl)-3,5-dimethylphenyl)boronic aci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-515662 | SCHEMBL15956516 | EN300-6197619 | A842297 | AKOS015852120 | 4-METHOXYCARBONYL-3, 5-DIMETHYLPHENYLBORONIC ACID | DTXSID90478956 | (4-(Methoxycarbonyl)-3, 5-dimethylphenyl)boronicacid | DS-13877 | (4-(Methoxycarbonyl)-3, 5-dimethylphenyl)boronic aci

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C(=C1)C)C(=O)OC)C)(O)O
• IUPAC Name: (4-methoxycarbonyl-3,5-dimethylphenyl)boronic acid
• InChIKey: PZRQLKHCAJPJDQ-UHFFFAOYSA-N
• INCHI: 1S/C10H13BO4/c1-6-4-8(11(13)14)5-7(2)9(6)10(12)15-3/h4-5,13-14H,1-3H3
• Isomeric SMILES: B(C1=CC(=C(C(=C1)C)C(=O)OC)C)(O)O
• Molecular Weight: 208.02
• Reaxy-Rn: 10255637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10255637&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: m-Xylenes Benzoyl derivatives Methyl esters Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - M-xylene - Xylene - Methyl ester - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic metalloid salt - Organic metalloid moeity - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - 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

• Molecular Weight: 208.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• 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: 219.000
• 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