3-Carboxy-5-methoxyphenylboronic acid, pinacol ester - ≥96% , CAS No.936728-20-0

CAS: 936728-20-0 Cat. No.: C188406 Molecular Weight: 278.1

GRADE & PURITY ≥96%

Synonyms

SCHEMBL1722774 | 3-Carboxy-5-methoxyphenylboronic acid,pinacol ester | 3-Carboxy-5-methoxyphenylboronic acid, pinacol ester | 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoicacid | ZEDIRMKDJWTATP-UHFFFAOYSA-N | 3-Carboxy-5-methoxyphenylbor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1722774 | 3-Carboxy-5-methoxyphenylboronic acid, pinacol ester | 3-Carboxy-5-methoxyphenylboronic acid, pinacol ester | 3-Methoxy-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoicacid | ZEDIRMKDJWTATP-UHFFFAOYSA-N | 3-Carboxy-5-methoxyphenylbor

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)OC)C(=O)O
• IUPAC Name: 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• InChIKey: ZEDIRMKDJWTATP-UHFFFAOYSA-N
• INCHI: 1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(16)17)7-11(8-10)18-5/h6-8H,1-5H3,(H,16,17)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)OC)C(=O)O
• Molecular Weight: 278.1
• Reaxy-Rn: 30534280
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30534280&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Carboxylic acids Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Ether - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Organic metalloid salt - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
• 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: 278.110 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 278.133 Da
• Monoisotopic Mass: 278.133 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• 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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