2-Methoxycarbonylphenylboronic acid - ≥97% , CAS No.374538-03-1

CAS: 374538-03-1 Cat. No.: M119618 Molecular Weight: 179.97 Beilstein Registry Number: 8313459 EC Number: 640-205-8

GRADE & PURITY ≥97%

Synonyms

2-methoxycarbonylphenyl boronic acid | HY-W002908 | J-509857 | (2-(methoxycarbonyl)phenyl) boronic acid | AC-2662 | BCP27576 | A6398 | Benzene acid 2-methyl ester | SCHEMBL129359 | Benzoic acid, 2-borono-, 1-methyl ester | ODAXNYMENLFYMY-UHFFFAOYSA-N | FT

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-methoxycarbonylphenyl boronic acid | HY-W002908 | J-509857 | (2-(methoxycarbonyl)phenyl) boronic acid | AC-2662 | BCP27576 | A6398 | Benzene acid 2-methyl ester | SCHEMBL129359 | Benzoic acid, 2-borono-, 1-methyl ester | ODAXNYMENLFYMY-UHFFFAOYSA-N | FT

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761829
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761829
• Canonical Smiles: B(C1=CC=CC=C1C(=O)OC)(O)O
• IUPAC Name: (2-methoxycarbonylphenyl)boronic acid
• InChIKey: ODAXNYMENLFYMY-UHFFFAOYSA-N
• INCHI: 1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5,11-12H,1H3
• Isomeric SMILES: B(C1=CC=CC=C1C(=O)OC)(O)O
• WGK Germany: 3
• Molecular Weight: 179.97
• Beilstein: 8313459
• Reaxy-Rn: 8313459
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8313459&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 Methyl 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 - Methyl ester - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Organic metalloid salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organoboron compound - Organooxygen 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 102-107°C
• Molecular Weight: 179.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.059 Da
• Monoisotopic Mass: 180.059 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 183.000
• 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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