3-Ethylphenylboronic acid（contains varying amounts of Anhydride） - ≥97% , CAS No.90555-65-0

CAS: 90555-65-0 Cat. No.: E188005 Molecular Weight: 149.98 EC Number: 804-657-1

GRADE & PURITY ≥97%

Synonyms

JIMVRUCDZGFJRE-UHFFFAOYSA-N | AB25651 | Boronic acid, (3-ethylphenyl)- | (3-ethylphenyl)boronic acid | FT-0648764 | AKOS009319831 | 3-ethylphenyl boronic acid | 3-Ethylphenylboronicacid | J-512434 | Thyl3-methylbut-2-enoate | A22034 | MFCD06657721 | SY015

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

JIMVRUCDZGFJRE-UHFFFAOYSA-N | AB25651 | Boronic acid, (3-ethylphenyl)- | (3-ethylphenyl)boronic acid | FT-0648764 | AKOS009319831 | 3-ethylphenyl boronic acid | 3-Ethylphenylboronicacid | J-512434 | Thyl3-methylbut-2-enoate | A22034 | MFCD06657721 | SY015

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)CC)(O)O
• IUPAC Name: (3-ethylphenyl)boronic acid
• InChIKey: JIMVRUCDZGFJRE-UHFFFAOYSA-N
• INCHI: 1S/C8H11BO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6,10-11H,2H2,1H3
• Isomeric SMILES: B(C1=CC(=CC=C1)CC)(O)O
• WGK Germany: 3
• Molecular Weight: 149.98
• Reaxy-Rn: 2963859
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2963859&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 149.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.085 Da
• Monoisotopic Mass: 150.085 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 117.000
• 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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