2-Methylphenylboronic acid, propanediol cyclic ester - ≥95% , CAS No.163517-56-4

CAS: 163517-56-4 Cat. No.: M181908 分子式: C₁₀H₁₃BO₂ 分子量: 176 EC番号: 690-466-7

GRADE & PURITY ≥95%

Synonyms

BS-21642 | 1,3,2-Dioxaborinane, 2-(2-methylphenyl)- | AKOS004113826 | 2-Methylbenzeneboronic acid 1,3-propanediol ester | UIDYFYHQHHMEKA-UHFFFAOYSA-N | 2-(2-methylphenyl)-1,3,2-dioxaborinane | SCHEMBL7591871 | 2-(o-Tolyl)-1,3,2-dioxaborinane | 2-Methylben

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

BS-21642 | 1,3,2-Dioxaborinane, 2-(2-methylphenyl)- | AKOS004113826 | 2-Methylbenzeneboronic acid 1,3-propanediol ester | UIDYFYHQHHMEKA-UHFFFAOYSA-N | 2-(2-methylphenyl)-1,3,2-dioxaborinane | SCHEMBL7591871 | 2-(o-Tolyl)-1,3,2-dioxaborinane | 2-Methylben

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: B1(OCCCO1)C2=CC=CC=C2C
• IUPAC Name: 2-(2-methylphenyl)-1,3,2-dioxaborinane
• InChIKey: UIDYFYHQHHMEKA-UHFFFAOYSA-N
• INCHI: 1S/C10H13BO2/c1-9-5-2-3-6-10(9)11-12-7-4-8-13-11/h2-3,5-6H,4,7-8H2,1H3
• 異性体SMILES: B1(OCCCO1)C2=CC=CC=C2C
• 分子量: 176
• Reaxy-Rn: 9324333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9324333&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

化学的性質と物理的性質

• 分子量: 176.020 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.101 Da
• Monoisotopic Mass: 176.101 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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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