2-Methoxybenzeneboronic acid 1,3-propanediol ester - ≥97% , CAS No.141522-26-1

CAS: 141522-26-1 Cat. No.: M181440 Molecular Weight: 192

GRADE & PURITY ≥97%

Synonyms

1,3,2-Dioxaborinane,2-(2-methoxyphenyl)- | AKOS004113803 | 2-Methoxybenzeneboronic acid 1,3-propanediol ester | MFCD06659934 | A807770 | BS-21448 | FT-0643326 | DTXSID00569147 | 1,3,2-Dioxaborinane, 2-(2-methoxyphenyl)- | 2-Methoxybenzeneboronic acid, pro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3, 2-Dioxaborinane, 2-(2-methoxyphenyl)- | AKOS004113803 | 2-Methoxybenzeneboronic acid 1, 3-propanediol ester | MFCD06659934 | A807770 | BS-21448 | FT-0643326 | DTXSID00569147 | 1, 3, 2-Dioxaborinane, 2-(2-methoxyphenyl)- | 2-Methoxybenzeneboronic acid, pro

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198823
• Canonical Smiles: B1(OCCCO1)C2=CC=CC=C2OC
• IUPAC Name: 2-(2-methoxyphenyl)-1,3,2-dioxaborinane
• InChIKey: DMLJJKWGSAIDFF-UHFFFAOYSA-N
• INCHI: 1S/C10H13BO3/c1-12-10-6-3-2-5-9(10)11-13-7-4-8-14-11/h2-3,5-6H,4,7-8H2,1H3
• Isomeric SMILES: B1(OCCCO1)C2=CC=CC=C2OC
• Molecular Weight: 192
• Reaxy-Rn: 8978133
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8978133&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Boronic acid esters Oxacyclic compounds Organic metalloid salts Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic metalloid moeity - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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): 56-60°C
• Molecular Weight: 192.020 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.096 Da
• Monoisotopic Mass: 192.096 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 171.000
• 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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