4-(trans-3-Methoxy-3-oxo-1-propen-1-yl)benzeneboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.380430-58-0

CAS: 380430-58-0 Cat. No.: E184148 Molecular Weight: 206

GRADE & PURITY ≥95%

Synonyms

(E)-4-(3-methoxy-3-oxoprop-1-enyl)phenylboronic acid | MFCD02179476 | SCHEMBL257714 | AKOS015850892 | 4-(E-3-Methoxy-3-oxo-1-propen-1-yl)phenylboronic acid | BIKAXBPCHWDATP-QPJJXVBHSA-N | F79906 | (4-(3-Methoxy-3-oxoprop-1-en-1-yl)phenyl)boronic acid | [4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(E)-4-(3-methoxy-3-oxoprop-1-enyl)phenylboronic acid | MFCD02179476 | SCHEMBL257714 | AKOS015850892 | 4-(E-3-Methoxy-3-oxo-1-propen-1-yl)phenylboronic acid | BIKAXBPCHWDATP-QPJJXVBHSA-N | F79906 | (4-(3-Methoxy-3-oxoprop-1-en-1-yl)phenyl)boronic acid | [4

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763939
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763939
• Canonical Smiles: B(C1=CC=C(C=C1)C=CC(=O)OC)(O)O
• IUPAC Name: [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]boronic acid
• InChIKey: BIKAXBPCHWDATP-QPJJXVBHSA-N
• INCHI: 1S/C10H11BO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7,13-14H,1H3/b7-4+
• Isomeric SMILES: B(C1=CC=C(C=C1)/C=C/C(=O)OC)(O)O
• Molecular Weight: 206
• Reaxy-Rn: 36032875
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36032875&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fatty acid esters Methyl esters Enoate esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Boronic acid - Boronic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic metalloid salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic metalloid moeity - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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: Slightly soluble in water.
• Melt Point(°C): 234-240°C
• Molecular Weight: 206.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 206.075 Da
• Monoisotopic Mass: 206.075 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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