3-(Methylthio)phenylboronic acid - ≥97%, containing unequal quantity of anhydride , CAS No.128312-11-8

CAS: 128312-11-8 Cat. No.: M103214 Molecular Weight: 168.02 EC Number: 677-512-1

GRADE & PURITY ≥97%, containing unequal quantity of anhydride

Synonyms

Z381540936 | 3-THIOANISOLEBORONIC ACID | FT-0613802 | TYVPOLHSKGEXIH-UHFFFAOYSA-N | AKOS005255182 | 3-METHYLTHIOPHENYLBORONIC ACID | [3-(methylthio)phenyl]boronic acid | 3-(Methylthio)phenylboronic acid | 3-(methylthio)-phenylboronic acid | 3-(Methylthio)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z381540936 | 3-THIOANISOLEBORONIC ACID | FT-0613802 | TYVPOLHSKGEXIH-UHFFFAOYSA-N | AKOS005255182 | 3-METHYLTHIOPHENYLBORONIC ACID | [3-(methylthio)phenyl]boronic acid | 3-(Methylthio)phenylboronic acid | 3-(methylthio)-phenylboronic acid | 3-(Methylthio)

Specifications & Purity

≥97%, containing unequal quantity of anhydride

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192566
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192566
• Canonical Smiles: B(C1=CC(=CC=C1)SC)(O)O
• IUPAC Name: (3-methylsulfanylphenyl)boronic acid
• InChIKey: TYVPOLHSKGEXIH-UHFFFAOYSA-N
• INCHI: 1S/C7H9BO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
• Isomeric SMILES: B(C1=CC(=CC=C1)SC)(O)O
• WGK Germany: 3
• Molecular Weight: 168.02
• Reaxy-Rn: 7020728
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7020728&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Boronic acids Sulfenyl compounds Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 160-162°C
• Molecular Weight: 168.030 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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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